Molecule SMILES: CC1CC2CC1OC=N2
Rotational constants A, B, C (GHz): 2.46693, 1.84356, 1.59973
Dipole moment mu (Debye): 2.1828
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 962.9398
Zero-point vibrational energy (Hartree): 0.174716
Internal energy at 0 K (Hartree): -403.181567
Internal energy at 298.15 K (Hartree): -403.174237
Enthalpy at 298.15 K (Hartree): -403.173293
Free energy at 298.15 K (Hartree): -403.213112
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1946.98472448
Atomization energy at 298.15 K (kcal/mol): -1960.1605309531
Atomization enthalpy at 298.15 K (kcal/mol): -1971.422434976
Atomization free energy at 298.15 K (kcal/mol): -1810.5310099031