Molecule SMILES: CC1=C2CCC2(C)OC1
Rotational constants A, B, C (GHz): 2.52655, 1.58798, 1.18592
Dipole moment mu (Debye): 1.502
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1142.7191
Zero-point vibrational energy (Hartree): 0.181898
Internal energy at 0 K (Hartree): -387.077417
Internal energy at 298.15 K (Hartree): -387.068575
Enthalpy at 298.15 K (Hartree): -387.06763
Free energy at 298.15 K (Hartree): -387.110436
Heat capacity at 298.15 K (cal/mol K): 34.219
Atomization energy at 0 K (kcal/mol): -2030.2338334741
Atomization energy at 298.15 K (kcal/mol): -2043.3500265921
Atomization enthalpy at 298.15 K (kcal/mol): -2055.204299111
Atomization free energy at 298.15 K (kcal/mol): -1888.3276931961