Molecule SMILES: CC1(CO1)C1CCCO1
Rotational constants A, B, C (GHz): 3.27917, 1.13454, 1.10725
Dipole moment mu (Debye): 1.4602
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1223.9315
Zero-point vibrational energy (Hartree): 0.182576
Internal energy at 0 K (Hartree): -424.216918
Internal energy at 298.15 K (Hartree): -424.208002
Enthalpy at 298.15 K (Hartree): -424.207058
Free energy at 298.15 K (Hartree): -424.251156
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1981.0961137201
Atomization energy at 298.15 K (kcal/mol): -1994.1652436631
Atomization enthalpy at 298.15 K (kcal/mol): -2006.020143691
Atomization free energy at 298.15 K (kcal/mol): -1839.698883241