Molecule SMILES: COC1C2CC1C21CN1
Rotational constants A, B, C (GHz): 4.11399, 1.08557, 0.99843
Dipole moment mu (Debye): 2.3808
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1258.1776
Zero-point vibrational energy (Hartree): 0.171351
Internal energy at 0 K (Hartree): -403.048479
Internal energy at 298.15 K (Hartree): -403.040248
Enthalpy at 298.15 K (Hartree): -403.039303
Free energy at 298.15 K (Hartree): -403.081299
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1863.4708066881
Atomization energy at 298.15 K (kcal/mol): -1876.0812275521
Atomization enthalpy at 298.15 K (kcal/mol): -1887.342504066
Atomization free energy at 298.15 K (kcal/mol): -1727.817166086