Molecule SMILES: CC1CC2CC2OC=N1
Rotational constants A, B, C (GHz): 2.89736, 1.45944, 1.05883
Dipole moment mu (Debye): 2.01
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1167.0742
Zero-point vibrational energy (Hartree): 0.172291
Internal energy at 0 K (Hartree): -403.141794
Internal energy at 298.15 K (Hartree): -403.133673
Enthalpy at 298.15 K (Hartree): -403.132729
Free energy at 298.15 K (Hartree): -403.174334
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1922.0268090231
Atomization energy at 298.15 K (kcal/mol): -1934.7062558771
Atomization enthalpy at 298.15 K (kcal/mol): -1945.9681599
Atomization free energy at 298.15 K (kcal/mol): -1786.1974659011