Molecule SMILES: CN=C1NC2CC2C1=O
Rotational constants A, B, C (GHz): 2.76287, 1.49714, 1.06355
Dipole moment mu (Debye): 5.3977
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1132.8985
Zero-point vibrational energy (Hartree): 0.136525
Internal energy at 0 K (Hartree): -418.01613
Internal energy at 298.15 K (Hartree): -418.008006
Enthalpy at 298.15 K (Hartree): -418.007062
Free energy at 298.15 K (Hartree): -418.048983
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1694.909966617
Atomization energy at 298.15 K (kcal/mol): -1704.9212452031
Atomization enthalpy at 298.15 K (kcal/mol): -1714.404161211
Atomization free energy at 298.15 K (kcal/mol): -1579.025369551