Molecule SMILES: COC=NC1(C)CC1O
Rotational constants A, B, C (GHz): 3.12213, 0.8658, 0.74751
Dipole moment mu (Debye): 4.4783
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1581.1829
Zero-point vibrational energy (Hartree): 0.167889
Internal energy at 0 K (Hartree): -440.260889
Internal energy at 298.15 K (Hartree): -440.250658
Enthalpy at 298.15 K (Hartree): -440.249714
Free energy at 298.15 K (Hartree): -440.296693
Heat capacity at 298.15 K (cal/mol K): 36.871
Atomization energy at 0 K (kcal/mol): -1860.0841406151
Atomization energy at 298.15 K (kcal/mol): -1871.43891597
Atomization enthalpy at 298.15 K (kcal/mol): -1882.700819993
Atomization free energy at 298.15 K (kcal/mol): -1726.0469631971