Molecule SMILES: CC(C=O)C1(C)CN1C
Rotational constants A, B, C (GHz): 1.94409, 1.48642, 1.20582
Dipole moment mu (Debye): 3.1343
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1204.5907
Zero-point vibrational energy (Hartree): 0.1906
Internal energy at 0 K (Hartree): -404.330943
Internal energy at 298.15 K (Hartree): -404.320406
Enthalpy at 298.15 K (Hartree): -404.319461
Free energy at 298.15 K (Hartree): -404.366156
Heat capacity at 298.15 K (cal/mol K): 38.457
Atomization energy at 0 K (kcal/mol): -2040.3768889501
Atomization energy at 298.15 K (kcal/mol): -2053.317379548
Atomization enthalpy at 298.15 K (kcal/mol): -2065.764648072
Atomization free energy at 298.15 K (kcal/mol): -1892.853915613