Molecule SMILES: CC1CN(C=O)C=C1
Rotational constants A, B, C (GHz): 5.20643, 1.3079, 1.14877
Dipole moment mu (Debye): 3.9338
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1053.1127
Zero-point vibrational energy (Hartree): 0.143042
Internal energy at 0 K (Hartree): -363.902587
Internal energy at 298.15 K (Hartree): -363.894794
Enthalpy at 298.15 K (Hartree): -363.89385
Free energy at 298.15 K (Hartree): -363.935419
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -1676.112934522
Atomization energy at 298.15 K (kcal/mol): -1686.331918587
Atomization enthalpy at 298.15 K (kcal/mol): -1695.815462104
Atomization free energy at 298.15 K (kcal/mol): -1562.964904205