Molecule SMILES: CCC1(CO1)C1(C)CC1
Rotational constants A, B, C (GHz): 2.58862, 1.25449, 1.10996
Dipole moment mu (Debye): 1.6829
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3513
Electronic spatial extent r2 (Bohr^2): 1265.4083
Zero-point vibrational energy (Hartree): 0.203933
Internal energy at 0 K (Hartree): -388.267887
Internal energy at 298.15 K (Hartree): -388.257943
Enthalpy at 298.15 K (Hartree): -388.256999
Free energy at 298.15 K (Hartree): -388.302594
Heat capacity at 298.15 K (cal/mol K): 37.882
Atomization energy at 0 K (kcal/mol): -2149.41285279
Atomization energy at 298.15 K (kcal/mol): -2163.6146364781
Atomization enthalpy at 298.15 K (kcal/mol): -2176.655528516
Atomization free energy at 298.15 K (kcal/mol): -1995.194985932