Molecule SMILES: C1CC1C12CC1OC=N2
Rotational constants A, B, C (GHz): 3.61298, 1.32745, 1.17807
Dipole moment mu (Debye): 1.293
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1088.8995
Zero-point vibrational energy (Hartree): 0.149051
Internal energy at 0 K (Hartree): -401.9293
Internal energy at 298.15 K (Hartree): -401.921919
Enthalpy at 298.15 K (Hartree): -401.920974
Free energy at 298.15 K (Hartree): -401.961362
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1789.0275314911
Atomization energy at 298.15 K (kcal/mol): -1800.3942295171
Atomization enthalpy at 298.15 K (kcal/mol): -1810.469514021
Atomization free energy at 298.15 K (kcal/mol): -1666.2692008391