Molecule SMILES: O=CN1C2CC1C1NC21
Rotational constants A, B, C (GHz): 2.91258, 1.80587, 1.48419
Dipole moment mu (Debye): 5.1909
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 917.8654
Zero-point vibrational energy (Hartree): 0.138423
Internal energy at 0 K (Hartree): -417.958962
Internal energy at 298.15 K (Hartree): -417.95229
Enthalpy at 298.15 K (Hartree): -417.951346
Free energy at 298.15 K (Hartree): -417.989946
Heat capacity at 298.15 K (cal/mol K): 27.108
Atomization energy at 0 K (kcal/mol): -1659.036532105
Atomization energy at 298.15 K (kcal/mol): -1669.9589537591
Atomization enthalpy at 298.15 K (kcal/mol): -1679.441869767
Atomization free energy at 298.15 K (kcal/mol): -1541.979120718