Molecule SMILES: C1OC1C1CN=CO1
Rotational constants A, B, C (GHz): 4.52377, 1.70025, 1.55458
Dipole moment mu (Debye): 2.7983
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 839.1831
Zero-point vibrational energy (Hartree): 0.120238
Internal energy at 0 K (Hartree): -399.783308
Internal energy at 298.15 K (Hartree): -399.776525
Enthalpy at 298.15 K (Hartree): -399.775581
Free energy at 298.15 K (Hartree): -399.815007
Heat capacity at 298.15 K (cal/mol K): 24.493
Atomization energy at 0 K (kcal/mol): -1464.931055662
Atomization energy at 298.15 K (kcal/mol): -1474.0060908201
Atomization enthalpy at 298.15 K (kcal/mol): -1482.303642327
Atomization free energy at 298.15 K (kcal/mol): -1364.186995748