Molecule SMILES: CCC1CC1N(C)C=O
Rotational constants A, B, C (GHz): 2.84311, 0.89998, 0.85934
Dipole moment mu (Debye): 3.8402
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1503.4855
Zero-point vibrational energy (Hartree): 0.193134
Internal energy at 0 K (Hartree): -404.363286
Internal energy at 298.15 K (Hartree): -404.353017
Enthalpy at 298.15 K (Hartree): -404.352073
Free energy at 298.15 K (Hartree): -404.399047
Heat capacity at 298.15 K (cal/mol K): 36.926
Atomization energy at 0 K (kcal/mol): -2060.6724125371
Atomization energy at 298.15 K (kcal/mol): -2073.7810755471
Atomization enthalpy at 298.15 K (kcal/mol): -2086.22897158
Atomization free energy at 298.15 K (kcal/mol): -1913.4933141321