Molecule SMILES: COC1C2CC(N2)C1=O
Rotational constants A, B, C (GHz): 2.87069, 1.51795, 1.2024
Dipole moment mu (Debye): 3.1933
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1072.8649
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -439.047353
Internal energy at 298.15 K (Hartree): -439.039388
Enthalpy at 298.15 K (Hartree): -439.038444
Free energy at 298.15 K (Hartree): -439.080029
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1726.4309987051
Atomization energy at 298.15 K (kcal/mol): -1737.430603966
Atomization enthalpy at 298.15 K (kcal/mol): -1747.506515979
Atomization free energy at 298.15 K (kcal/mol): -1603.8019349071