Molecule SMILES: CC1(O)CN=C(N)C1O
Rotational constants A, B, C (GHz): 2.4639, 1.49981, 1.16952
Dipole moment mu (Debye): 3.4509
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1108.726
Zero-point vibrational energy (Hartree): 0.158779
Internal energy at 0 K (Hartree): -456.361018
Internal energy at 298.15 K (Hartree): -456.351583
Enthalpy at 298.15 K (Hartree): -456.350639
Free energy at 298.15 K (Hartree): -456.394456
Heat capacity at 298.15 K (cal/mol K): 36.339
Atomization energy at 0 K (kcal/mol): -1774.311817932
Atomization energy at 298.15 K (kcal/mol): -1785.276910198
Atomization enthalpy at 298.15 K (kcal/mol): -1795.945818216
Atomization free energy at 298.15 K (kcal/mol): -1645.167328187