Molecule SMILES: CC1(O)C2CN2CC1=O
Rotational constants A, B, C (GHz): 2.28933, 1.78131, 1.40883
Dipole moment mu (Debye): 1.5621
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 997.0106
Zero-point vibrational energy (Hartree): 0.146721
Internal energy at 0 K (Hartree): -439.080804
Internal energy at 298.15 K (Hartree): -439.072441
Enthalpy at 298.15 K (Hartree): -439.071497
Free energy at 298.15 K (Hartree): -439.113408
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1747.421802264
Atomization energy at 298.15 K (kcal/mol): -1758.171658943
Atomization enthalpy at 298.15 K (kcal/mol): -1768.247570956
Atomization free energy at 298.15 K (kcal/mol): -1624.747557818