Molecule SMILES: C1CC(C1)N=CNC=O
Rotational constants A, B, C (GHz): 4.73233, 0.69153, 0.63029
Dipole moment mu (Debye): 1.8824
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1757.5131
Zero-point vibrational energy (Hartree): 0.159837
Internal energy at 0 K (Hartree): -419.226566
Internal energy at 298.15 K (Hartree): -419.217642
Enthalpy at 298.15 K (Hartree): -419.216697
Free energy at 298.15 K (Hartree): -419.261234
Heat capacity at 298.15 K (cal/mol K): 32.339
Atomization energy at 0 K (kcal/mol): -1826.617830627
Atomization energy at 298.15 K (kcal/mol): -1837.904207501
Atomization enthalpy at 298.15 K (kcal/mol): -1848.57248801
Atomization free energy at 298.15 K (kcal/mol): -1698.501200624