Molecule SMILES: CC12CC1COC2=N
Rotational constants A, B, C (GHz): 2.71368, 2.63787, 1.61501
Dipole moment mu (Debye): 2.9864
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 832.8194
Zero-point vibrational energy (Hartree): 0.143603
Internal energy at 0 K (Hartree): -363.879151
Internal energy at 298.15 K (Hartree): -363.871941
Enthalpy at 298.15 K (Hartree): -363.870997
Free energy at 298.15 K (Hartree): -363.910292
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1661.406633598
Atomization energy at 298.15 K (kcal/mol): -1671.9914554101
Atomization enthalpy at 298.15 K (kcal/mol): -1681.474998927
Atomization free energy at 298.15 K (kcal/mol): -1547.1974855621