Molecule SMILES: CC1CN(C=C1)C(N)=O
Rotational constants A, B, C (GHz): 3.80134, 1.06057, 0.86468
Dipole moment mu (Debye): 3.1794
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1344.3532
Zero-point vibrational energy (Hartree): 0.160445
Internal energy at 0 K (Hartree): -419.262546
Internal energy at 298.15 K (Hartree): -419.253535
Enthalpy at 298.15 K (Hartree): -419.252591
Free energy at 298.15 K (Hartree): -419.296785
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1849.195604447
Atomization energy at 298.15 K (kcal/mol): -1860.4273880381
Atomization enthalpy at 298.15 K (kcal/mol): -1871.096296056
Atomization free energy at 298.15 K (kcal/mol): -1720.8097730831