Molecule SMILES: COC(C)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.08952, 1.25414, 1.18695
Dipole moment mu (Debye): 4.0031
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1218.1521
Zero-point vibrational energy (Hartree): 0.167982
Internal energy at 0 K (Hartree): -440.252176
Internal energy at 298.15 K (Hartree): -440.242011
Enthalpy at 298.15 K (Hartree): -440.241066
Free energy at 298.15 K (Hartree): -440.287571
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -1854.6166546981
Atomization energy at 298.15 K (kcal/mol): -1866.012845647
Atomization enthalpy at 298.15 K (kcal/mol): -1877.274122161
Atomization free energy at 298.15 K (kcal/mol): -1720.3228260991