Molecule SMILES: COC=NC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.97745, 0.96915, 0.77893
Dipole moment mu (Debye): 0.1942
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1481.1677
Zero-point vibrational energy (Hartree): 0.144791
Internal energy at 0 K (Hartree): -439.074059
Internal energy at 298.15 K (Hartree): -439.064341
Enthalpy at 298.15 K (Hartree): -439.063397
Free energy at 298.15 K (Hartree): -439.109605
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1743.189254059
Atomization energy at 298.15 K (kcal/mol): -1753.0888360431
Atomization enthalpy at 298.15 K (kcal/mol): -1763.164748056
Atomization free energy at 298.15 K (kcal/mol): -1622.361141091