Molecule SMILES: COC1CC1(C)NC=O
Rotational constants A, B, C (GHz): 4.00056, 0.87227, 0.83682
Dipole moment mu (Debye): 3.3974
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1452.615
Zero-point vibrational energy (Hartree): 0.168282
Internal energy at 0 K (Hartree): -440.284669
Internal energy at 298.15 K (Hartree): -440.27441
Enthalpy at 298.15 K (Hartree): -440.273466
Free energy at 298.15 K (Hartree): -440.320535
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1875.0063046351
Atomization energy at 298.15 K (kcal/mol): -1886.3435097381
Atomization enthalpy at 298.15 K (kcal/mol): -1897.605413761
Atomization free energy at 298.15 K (kcal/mol): -1741.008032775