Molecule SMILES: CCC1(CO)CN1C
Rotational constants A, B, C (GHz): 2.12464, 1.86088, 1.31997
Dipole moment mu (Debye): 1.9857
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1070.9826
Zero-point vibrational energy (Hartree): 0.187387
Internal energy at 0 K (Hartree): -366.231104
Internal energy at 298.15 K (Hartree): -366.221568
Enthalpy at 298.15 K (Hartree): -366.220624
Free energy at 298.15 K (Hartree): -366.265274
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1881.5750688471
Atomization energy at 298.15 K (kcal/mol): -1894.254515701
Atomization enthalpy at 298.15 K (kcal/mol): -1906.110043238
Atomization free energy at 298.15 K (kcal/mol): -1742.524722028