Molecule SMILES: CC1NC(C2CC2)C1=O
Rotational constants A, B, C (GHz): 3.28357, 1.04001, 0.86888
Dipole moment mu (Debye): 2.4751
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1392.9411
Zero-point vibrational energy (Hartree): 0.170064
Internal energy at 0 K (Hartree): -403.13226
Internal energy at 298.15 K (Hartree): -403.123084
Enthalpy at 298.15 K (Hartree): -403.12214
Free energy at 298.15 K (Hartree): -403.166863
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1916.044138217
Atomization energy at 298.15 K (kcal/mol): -1928.0615630761
Atomization enthalpy at 298.15 K (kcal/mol): -1939.323467099
Atomization free energy at 298.15 K (kcal/mol): -1781.509346162