Molecule SMILES: CCC1N=C(C)NC1=O
Rotational constants A, B, C (GHz): 2.25628, 1.37953, 0.90337
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1317.1788
Zero-point vibrational energy (Hartree): 0.159173
Internal energy at 0 K (Hartree): -419.279311
Internal energy at 298.15 K (Hartree): -419.270055
Enthalpy at 298.15 K (Hartree): -419.269111
Free energy at 298.15 K (Hartree): -419.313551
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1859.715792832
Atomization energy at 298.15 K (kcal/mol): -1870.7938367181
Atomization enthalpy at 298.15 K (kcal/mol): -1881.462744736
Atomization free energy at 298.15 K (kcal/mol): -1731.3305889771