Molecule SMILES: CC1CC1N=CNC=O
Rotational constants A, B, C (GHz): 4.88706, 0.63323, 0.60002
Dipole moment mu (Debye): 2.0865
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1863.2512
Zero-point vibrational energy (Hartree): 0.158521
Internal energy at 0 K (Hartree): -419.228361
Internal energy at 298.15 K (Hartree): -419.218896
Enthalpy at 298.15 K (Hartree): -419.217952
Free energy at 298.15 K (Hartree): -419.263439
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1827.744209282
Atomization energy at 298.15 K (kcal/mol): -1838.691103787
Atomization enthalpy at 298.15 K (kcal/mol): -1849.3600118051
Atomization free energy at 298.15 K (kcal/mol): -1699.884857969