Molecule SMILES: CC1=C(C=NO1)C1CO1
Rotational constants A, B, C (GHz): 3.07916, 1.27068, 0.96198
Dipole moment mu (Debye): 3.5538
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1193.4504
Zero-point vibrational energy (Hartree): 0.123809
Internal energy at 0 K (Hartree): -437.861906
Internal energy at 298.15 K (Hartree): -437.85376
Enthalpy at 298.15 K (Hartree): -437.852816
Free energy at 298.15 K (Hartree): -437.895653
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1610.403957096
Atomization energy at 298.15 K (kcal/mol): -1619.5128777401
Atomization enthalpy at 298.15 K (kcal/mol): -1628.4027977431
Atomization free energy at 298.15 K (kcal/mol): -1501.817917209