Molecule SMILES: CC1(O)CCC1(C)O
Rotational constants A, B, C (GHz): 2.4977, 1.90441, 1.87962
Dipole moment mu (Debye): 1.9976
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 902.7751
Zero-point vibrational energy (Hartree): 0.174182
Internal energy at 0 K (Hartree): -386.13141
Internal energy at 298.15 K (Hartree): -386.122276
Enthalpy at 298.15 K (Hartree): -386.121332
Free energy at 298.15 K (Hartree): -386.163863
Heat capacity at 298.15 K (cal/mol K): 35.583
Atomization energy at 0 K (kcal/mol): -1831.2871250961
Atomization energy at 298.15 K (kcal/mol): -1843.330277824
Atomization enthalpy at 298.15 K (kcal/mol): -1854.592809356
Atomization free energy at 298.15 K (kcal/mol): -1697.896909457