Molecule SMILES: CN1CCN(CC1)C=O
Rotational constants A, B, C (GHz): 3.80244, 1.02597, 0.88084
Dipole moment mu (Debye): 3.8057
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1357.4034
Zero-point vibrational energy (Hartree): 0.184805
Internal energy at 0 K (Hartree): -420.435248
Internal energy at 298.15 K (Hartree): -420.426586
Enthalpy at 298.15 K (Hartree): -420.425642
Free energy at 298.15 K (Hartree): -420.4687
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1957.225043851
Atomization energy at 298.15 K (kcal/mol): -1970.452933571
Atomization enthalpy at 298.15 K (kcal/mol): -1982.307833599
Atomization free energy at 298.15 K (kcal/mol): -1814.974401132