Molecule SMILES: CC1NC11C(C)CC1=O
Rotational constants A, B, C (GHz): 2.07857, 1.61834, 1.06074
Dipole moment mu (Debye): 2.1996
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1196.6849
Zero-point vibrational energy (Hartree): 0.169559
Internal energy at 0 K (Hartree): -403.141999
Internal energy at 298.15 K (Hartree): -403.132699
Enthalpy at 298.15 K (Hartree): -403.131755
Free energy at 298.15 K (Hartree): -403.176104
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -1922.155448368
Atomization energy at 298.15 K (kcal/mol): -1934.0950621111
Atomization enthalpy at 298.15 K (kcal/mol): -1945.356966134
Atomization free energy at 298.15 K (kcal/mol): -1787.308156831