Molecule SMILES: CC1C2C(C1C=O)N2C
Rotational constants A, B, C (GHz): 2.58761, 1.25352, 1.00708
Dipole moment mu (Debye): 2.4033
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1248.6388
Zero-point vibrational energy (Hartree): 0.169414
Internal energy at 0 K (Hartree): -403.105074
Internal energy at 298.15 K (Hartree): -403.095919
Enthalpy at 298.15 K (Hartree): -403.094975
Free energy at 298.15 K (Hartree): -403.139202
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1898.9846785431
Atomization energy at 298.15 K (kcal/mol): -1911.0152810911
Atomization enthalpy at 298.15 K (kcal/mol): -1922.277185114
Atomization free energy at 298.15 K (kcal/mol): -1764.1518197131