Molecule SMILES: CC1OC1C1(CO)CN1
Rotational constants A, B, C (GHz): 2.70285, 1.15182, 1.05817
Dipole moment mu (Debye): 3.5458
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1244.951
Zero-point vibrational energy (Hartree): 0.169834
Internal energy at 0 K (Hartree): -440.231209
Internal energy at 298.15 K (Hartree): -440.221862
Enthalpy at 298.15 K (Hartree): -440.220918
Free energy at 298.15 K (Hartree): -440.26599
Heat capacity at 298.15 K (cal/mol K): 34.832
Atomization energy at 0 K (kcal/mol): -1841.4596734951
Atomization energy at 298.15 K (kcal/mol): -1853.369166806
Atomization enthalpy at 298.15 K (kcal/mol): -1864.631070829
Atomization free energy at 298.15 K (kcal/mol): -1706.7805543701