Molecule SMILES: CC1CC2=NOC=C2O1
Rotational constants A, B, C (GHz): 4.57641, 1.26368, 1.03096
Dipole moment mu (Debye): 3.3484
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1120.1216
Zero-point vibrational energy (Hartree): 0.125643
Internal energy at 0 K (Hartree): -437.873669
Internal energy at 298.15 K (Hartree): -437.866487
Enthalpy at 298.15 K (Hartree): -437.865543
Free energy at 298.15 K (Hartree): -437.905583
Heat capacity at 298.15 K (cal/mol K): 27.744
Atomization energy at 0 K (kcal/mol): -1617.7853454631
Atomization energy at 298.15 K (kcal/mol): -1627.499184783
Atomization enthalpy at 298.15 K (kcal/mol): -1636.3891047861
Atomization free energy at 298.15 K (kcal/mol): -1508.049081579