Molecule SMILES: CC12C=CCC1OC=N2
Rotational constants A, B, C (GHz): 2.35357, 2.0213, 1.48849
Dipole moment mu (Debye): 1.6693
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 952.3499
Zero-point vibrational energy (Hartree): 0.149608
Internal energy at 0 K (Hartree): -401.984473
Internal energy at 298.15 K (Hartree): -401.977084
Enthalpy at 298.15 K (Hartree): -401.97614
Free energy at 298.15 K (Hartree): -402.016168
Heat capacity at 298.15 K (cal/mol K): 29.212
Atomization energy at 0 K (kcal/mol): -1823.649085548
Atomization energy at 298.15 K (kcal/mol): -1835.0107635021
Atomization enthalpy at 298.15 K (kcal/mol): -1845.086675515
Atomization free energy at 298.15 K (kcal/mol): -1700.6604590931