Molecule SMILES: CN(CCN1CC1)C=O
Rotational constants A, B, C (GHz): 4.7997, 0.65525, 0.62206
Dipole moment mu (Debye): 4.1765
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1815.5688
Zero-point vibrational energy (Hartree): 0.181883
Internal energy at 0 K (Hartree): -420.394681
Internal energy at 298.15 K (Hartree): -420.384668
Enthalpy at 298.15 K (Hartree): -420.383724
Free energy at 298.15 K (Hartree): -420.430992
Heat capacity at 298.15 K (cal/mol K): 35.168
Atomization energy at 0 K (kcal/mol): -1931.768886248
Atomization energy at 298.15 K (kcal/mol): -1944.149011309
Atomization enthalpy at 298.15 K (kcal/mol): -1956.003911337
Atomization free energy at 298.15 K (kcal/mol): -1791.31229176