Molecule SMILES: COC1(CO)CCC1O
Rotational constants A, B, C (GHz): 2.20909, 1.29557, 1.19549
Dipole moment mu (Debye): 2.3095
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1197.7568
Zero-point vibrational energy (Hartree): 0.180451
Internal energy at 0 K (Hartree): -461.331285
Internal energy at 298.15 K (Hartree): -461.321115
Enthalpy at 298.15 K (Hartree): -461.320171
Free energy at 298.15 K (Hartree): -461.366395
Heat capacity at 298.15 K (cal/mol K): 37.312
Atomization energy at 0 K (kcal/mol): -1916.1865827601
Atomization energy at 298.15 K (kcal/mol): -1928.468188908
Atomization enthalpy at 298.15 K (kcal/mol): -1940.323088936
Atomization free energy at 298.15 K (kcal/mol): -1775.0805164571