Molecule SMILES: CC1CN=C(O1)C1CO1
Rotational constants A, B, C (GHz): 4.31879, 0.99776, 0.909
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1325.1425
Zero-point vibrational energy (Hartree): 0.147647
Internal energy at 0 K (Hartree): -439.081082
Internal energy at 298.15 K (Hartree): -439.072553
Enthalpy at 298.15 K (Hartree): -439.071609
Free energy at 298.15 K (Hartree): -439.115974
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1747.596249766
Atomization energy at 298.15 K (kcal/mol): -1758.2419399511
Atomization enthalpy at 298.15 K (kcal/mol): -1768.317851964
Atomization free energy at 298.15 K (kcal/mol): -1626.357745912