Molecule SMILES: CC1(CO)NC11COC1
Rotational constants A, B, C (GHz): 2.4071, 1.4337, 1.07475
Dipole moment mu (Debye): 3.6768
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1181.3743
Zero-point vibrational energy (Hartree): 0.169461
Internal energy at 0 K (Hartree): -440.231137
Internal energy at 298.15 K (Hartree): -440.221621
Enthalpy at 298.15 K (Hartree): -440.220677
Free energy at 298.15 K (Hartree): -440.265312
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1841.414492847
Atomization energy at 298.15 K (kcal/mol): -1853.217937137
Atomization enthalpy at 298.15 K (kcal/mol): -1864.47984116
Atomization free energy at 298.15 K (kcal/mol): -1706.355103268