Molecule SMILES: CC1=C(N=CO1)C1CO1
Rotational constants A, B, C (GHz): 3.10692, 1.39507, 1.03111
Dipole moment mu (Debye): 1.2846
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1123.4603
Zero-point vibrational energy (Hartree): 0.124667
Internal energy at 0 K (Hartree): -437.899496
Internal energy at 298.15 K (Hartree): -437.891597
Enthalpy at 298.15 K (Hartree): -437.890653
Free energy at 298.15 K (Hartree): -437.93254
Heat capacity at 298.15 K (cal/mol K): 28.737
Atomization energy at 0 K (kcal/mol): -1633.992020406
Atomization energy at 298.15 K (kcal/mol): -1643.255935773
Atomization enthalpy at 298.15 K (kcal/mol): -1652.145855776
Atomization free energy at 298.15 K (kcal/mol): -1524.964841692