Molecule SMILES: CC1CN1C(C=O)C=O
Rotational constants A, B, C (GHz): 2.05284, 1.37803, 0.92005
Dipole moment mu (Debye): 2.9369
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1277.404
Zero-point vibrational energy (Hartree): 0.143625
Internal energy at 0 K (Hartree): -439.0626
Internal energy at 298.15 K (Hartree): -439.052952
Enthalpy at 298.15 K (Hartree): -439.052008
Free energy at 298.15 K (Hartree): -439.098002
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1735.998628428
Atomization energy at 298.15 K (kcal/mol): -1745.9421360421
Atomization enthalpy at 298.15 K (kcal/mol): -1756.018048055
Atomization free energy at 298.15 K (kcal/mol): -1615.080154164