Molecule SMILES: CC12CC=CC1OC=N2
Rotational constants A, B, C (GHz): 2.36381, 2.02771, 1.48626
Dipole moment mu (Debye): 1.5606
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 949.7315
Zero-point vibrational energy (Hartree): 0.149717
Internal energy at 0 K (Hartree): -401.984748
Internal energy at 298.15 K (Hartree): -401.977435
Enthalpy at 298.15 K (Hartree): -401.976491
Free energy at 298.15 K (Hartree): -402.016343
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1823.8216505231
Atomization energy at 298.15 K (kcal/mol): -1835.2310191611
Atomization enthalpy at 298.15 K (kcal/mol): -1845.306931174
Atomization free energy at 298.15 K (kcal/mol): -1700.7702731681