Molecule SMILES: CC1C(OC=N)C1(C)O
Rotational constants A, B, C (GHz): 2.77151, 1.01186, 0.92836
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1366.6958
Zero-point vibrational energy (Hartree): 0.167651
Internal energy at 0 K (Hartree): -440.265467
Internal energy at 298.15 K (Hartree): -440.255057
Enthalpy at 298.15 K (Hartree): -440.254113
Free energy at 298.15 K (Hartree): -440.301053
Heat capacity at 298.15 K (cal/mol K): 37.422
Atomization energy at 0 K (kcal/mol): -1862.956876817
Atomization energy at 298.15 K (kcal/mol): -1874.199328061
Atomization enthalpy at 298.15 K (kcal/mol): -1885.461232084
Atomization free energy at 298.15 K (kcal/mol): -1728.782902437