Molecule SMILES: CC(C1CC1)C1CC1O
Rotational constants A, B, C (GHz): 2.29044, 1.26823, 0.92682
Dipole moment mu (Debye): 1.536
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1356.4517
Zero-point vibrational energy (Hartree): 0.204823
Internal energy at 0 K (Hartree): -388.260878
Internal energy at 298.15 K (Hartree): -388.25103
Enthalpy at 298.15 K (Hartree): -388.250086
Free energy at 298.15 K (Hartree): -388.295544
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -2145.0146422091
Atomization energy at 298.15 K (kcal/mol): -2159.2766667611
Atomization enthalpy at 298.15 K (kcal/mol): -2172.317558799
Atomization free energy at 298.15 K (kcal/mol): -1990.7710474821