Molecule SMILES: CC12C3CC3C1OC2=N
Rotational constants A, B, C (GHz): 2.4796, 1.81885, 1.49145
Dipole moment mu (Debye): 2.7306
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 969.043
Zero-point vibrational energy (Hartree): 0.148097
Internal energy at 0 K (Hartree): -401.909907
Internal energy at 298.15 K (Hartree): -401.902307
Enthalpy at 298.15 K (Hartree): -401.901363
Free energy at 298.15 K (Hartree): -401.941612
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1776.858249454
Atomization energy at 298.15 K (kcal/mol): -1788.0875230091
Atomization enthalpy at 298.15 K (kcal/mol): -1798.163435022
Atomization free energy at 298.15 K (kcal/mol): -1653.8758980891