Molecule SMILES: CC1CC2OC2C11CN1
Rotational constants A, B, C (GHz): 2.37388, 1.71824, 1.36988
Dipole moment mu (Debye): 1.8929
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1038.3028
Zero-point vibrational energy (Hartree): 0.172352
Internal energy at 0 K (Hartree): -403.117114
Internal energy at 298.15 K (Hartree): -403.109196
Enthalpy at 298.15 K (Hartree): -403.108252
Free energy at 298.15 K (Hartree): -403.149174
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1906.5398869031
Atomization energy at 298.15 K (kcal/mol): -1919.346718084
Atomization enthalpy at 298.15 K (kcal/mol): -1930.608622107
Atomization free energy at 298.15 K (kcal/mol): -1770.409339461