Molecule SMILES: COC1CC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.60792, 1.11104, 1.0405
Dipole moment mu (Debye): 3.2678
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1282.0306
Zero-point vibrational energy (Hartree): 0.168946
Internal energy at 0 K (Hartree): -440.301089
Internal energy at 298.15 K (Hartree): -440.29094
Enthalpy at 298.15 K (Hartree): -440.289996
Free energy at 298.15 K (Hartree): -440.336058
Heat capacity at 298.15 K (cal/mol K): 37.211
Atomization energy at 0 K (kcal/mol): -1885.3100024151
Atomization energy at 298.15 K (kcal/mol): -1896.7162335081
Atomization enthalpy at 298.15 K (kcal/mol): -1907.978137531
Atomization free energy at 298.15 K (kcal/mol): -1750.7488549821