Molecule SMILES: CC1CNC(=O)C1C
Rotational constants A, B, C (GHz): 3.25499, 1.81562, 1.32727
Dipole moment mu (Debye): 3.7135
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 968.1384
Zero-point vibrational energy (Hartree): 0.166853
Internal energy at 0 K (Hartree): -365.121035
Internal energy at 298.15 K (Hartree): -365.112822
Enthalpy at 298.15 K (Hartree): -365.111878
Free energy at 298.15 K (Hartree): -365.1534
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1812.84840064
Atomization energy at 298.15 K (kcal/mol): -1824.580936413
Atomization enthalpy at 298.15 K (kcal/mol): -1835.25047194
Atomization free energy at 298.15 K (kcal/mol): -1686.036361848