Molecule SMILES: CCC(O)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.39562, 1.08527, 0.99031
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1404.552
Zero-point vibrational energy (Hartree): 0.214348
Internal energy at 0 K (Hartree): -405.522422
Internal energy at 298.15 K (Hartree): -405.511223
Enthalpy at 298.15 K (Hartree): -405.510279
Free energy at 298.15 K (Hartree): -405.558475
Heat capacity at 298.15 K (cal/mol K): 41.186
Atomization energy at 0 K (kcal/mol): -2160.1890648471
Atomization energy at 298.15 K (kcal/mol): -2174.491249975
Atomization enthalpy at 298.15 K (kcal/mol): -2188.125138018
Atomization free energy at 298.15 K (kcal/mol): -1999.822237298