Molecule SMILES: COC1(CO)CCC1C
Rotational constants A, B, C (GHz): 2.20161, 1.38402, 1.10743
Dipole moment mu (Debye): 1.5764
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1247.5666
Zero-point vibrational energy (Hartree): 0.203617
Internal energy at 0 K (Hartree): -425.403173
Internal energy at 298.15 K (Hartree): -425.392635
Enthalpy at 298.15 K (Hartree): -425.391691
Free energy at 298.15 K (Hartree): -425.438296
Heat capacity at 298.15 K (cal/mol K): 38.862
Atomization energy at 0 K (kcal/mol): -2097.630182601
Atomization energy at 298.15 K (kcal/mol): -2111.458598434
Atomization enthalpy at 298.15 K (kcal/mol): -2124.499490472
Atomization free energy at 298.15 K (kcal/mol): -1943.417335815