Molecule SMILES: CC1C2CN2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.33059, 1.90884, 1.17845
Dipole moment mu (Debye): 5.0388
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1023.8101
Zero-point vibrational energy (Hartree): 0.123942
Internal energy at 0 K (Hartree): -437.898638
Internal energy at 298.15 K (Hartree): -437.890688
Enthalpy at 298.15 K (Hartree): -437.889744
Free energy at 298.15 K (Hartree): -437.931473
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1633.453617684
Atomization energy at 298.15 K (kcal/mol): -1642.6855300921
Atomization enthalpy at 298.15 K (kcal/mol): -1651.5754500951
Atomization free energy at 298.15 K (kcal/mol): -1524.295289589