Molecule SMILES: CCC1C2OC1C2CC
Rotational constants A, B, C (GHz): 2.83136, 0.99145, 0.85666
Dipole moment mu (Debye): 1.9289
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1502.3167
Zero-point vibrational energy (Hartree): 0.204741
Internal energy at 0 K (Hartree): -388.227657
Internal energy at 298.15 K (Hartree): -388.218086
Enthalpy at 298.15 K (Hartree): -388.217142
Free energy at 298.15 K (Hartree): -388.262519
Heat capacity at 298.15 K (cal/mol K): 36.031
Atomization energy at 0 K (kcal/mol): -2124.1681657201
Atomization energy at 298.15 K (kcal/mol): -2138.6040102651
Atomization enthalpy at 298.15 K (kcal/mol): -2151.644902303
Atomization free energy at 298.15 K (kcal/mol): -1970.047562757