Molecule SMILES: CN=CN1CC=CC1=O
Rotational constants A, B, C (GHz): 3.48616, 1.09858, 0.84405
Dipole moment mu (Debye): 2.7709
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1339.9424
Zero-point vibrational energy (Hartree): 0.136687
Internal energy at 0 K (Hartree): -418.060954
Internal energy at 298.15 K (Hartree): -418.052627
Enthalpy at 298.15 K (Hartree): -418.051683
Free energy at 298.15 K (Hartree): -418.0942
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1723.037430033
Atomization energy at 298.15 K (kcal/mol): -1732.921324292
Atomization enthalpy at 298.15 K (kcal/mol): -1742.4042403
Atomization free energy at 298.15 K (kcal/mol): -1607.399444004