Molecule SMILES: CC1(O)C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.13473, 1.70753, 1.27571
Dipole moment mu (Debye): 1.4101
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1049.9131
Zero-point vibrational energy (Hartree): 0.144918
Internal energy at 0 K (Hartree): -439.038763
Internal energy at 298.15 K (Hartree): -439.029884
Enthalpy at 298.15 K (Hartree): -439.02894
Free energy at 298.15 K (Hartree): -439.072194
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1721.0406963951
Atomization energy at 298.15 K (kcal/mol): -1731.4667584301
Atomization enthalpy at 298.15 K (kcal/mol): -1741.542670443
Atomization free energy at 298.15 K (kcal/mol): -1598.885401892