Molecule SMILES: CC1C(OC=N)C2CN12
Rotational constants A, B, C (GHz): 3.20706, 1.10665, 0.96327
Dipole moment mu (Debye): 2.3859
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1274.7587
Zero-point vibrational energy (Hartree): 0.158951
Internal energy at 0 K (Hartree): -419.155278
Internal energy at 298.15 K (Hartree): -419.146438
Enthalpy at 298.15 K (Hartree): -419.145494
Free energy at 298.15 K (Hartree): -419.189768
Heat capacity at 298.15 K (cal/mol K): 32.339
Atomization energy at 0 K (kcal/mol): -1781.8839690351
Atomization energy at 298.15 K (kcal/mol): -1793.223056665
Atomization enthalpy at 298.15 K (kcal/mol): -1803.891964683
Atomization free energy at 298.15 K (kcal/mol): -1653.65564243