Molecule SMILES: OC12CC1(CC2)OC=N
Rotational constants A, B, C (GHz): 3.34651, 1.06261, 0.9409
Dipole moment mu (Debye): 3.253
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1284.4878
Zero-point vibrational energy (Hartree): 0.145846
Internal energy at 0 K (Hartree): -439.041266
Internal energy at 298.15 K (Hartree): -439.032194
Enthalpy at 298.15 K (Hartree): -439.03125
Free energy at 298.15 K (Hartree): -439.075766
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1722.6113514221
Atomization energy at 298.15 K (kcal/mol): -1732.91630422
Atomization enthalpy at 298.15 K (kcal/mol): -1742.992216233
Atomization free energy at 298.15 K (kcal/mol): -1601.12686404