Molecule SMILES: CN=CN1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.37166, 1.11185, 0.90678
Dipole moment mu (Debye): 4.8583
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1305.196
Zero-point vibrational energy (Hartree): 0.13511
Internal energy at 0 K (Hartree): -417.993854
Internal energy at 298.15 K (Hartree): -417.985384
Enthalpy at 298.15 K (Hartree): -417.98444
Free energy at 298.15 K (Hartree): -418.027534
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1680.931576133
Atomization energy at 298.15 K (kcal/mol): -1690.725736605
Atomization enthalpy at 298.15 K (kcal/mol): -1700.208652613
Atomization free energy at 298.15 K (kcal/mol): -1565.56592901