Molecule SMILES: CC1(CC1N1CC1)C=O
Rotational constants A, B, C (GHz): 2.86688, 1.0774, 0.97865
Dipole moment mu (Debye): 2.2657
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1310.3944
Zero-point vibrational energy (Hartree): 0.168755
Internal energy at 0 K (Hartree): -403.117287
Internal energy at 298.15 K (Hartree): -403.107849
Enthalpy at 298.15 K (Hartree): -403.106905
Free energy at 298.15 K (Hartree): -403.151844
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -1906.64844596
Atomization energy at 298.15 K (kcal/mol): -1918.501463461
Atomization enthalpy at 298.15 K (kcal/mol): -1929.763367484
Atomization free energy at 298.15 K (kcal/mol): -1772.084788491