Molecule SMILES: CN=C(C=O)N1CC1C
Rotational constants A, B, C (GHz): 2.58023, 1.20472, 0.99706
Dipole moment mu (Debye): 2.5021
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1274.6678
Zero-point vibrational energy (Hartree): 0.156208
Internal energy at 0 K (Hartree): -419.184037
Internal energy at 298.15 K (Hartree): -419.174049
Enthalpy at 298.15 K (Hartree): -419.173105
Free energy at 298.15 K (Hartree): -419.219684
Heat capacity at 298.15 K (cal/mol K): 35.044
Atomization energy at 0 K (kcal/mol): -1799.930500366
Atomization energy at 298.15 K (kcal/mol): -1810.549207664
Atomization enthalpy at 298.15 K (kcal/mol): -1821.218115682
Atomization free energy at 298.15 K (kcal/mol): -1672.428201674