Molecule SMILES: CC1OC1(C)CCCO
Rotational constants A, B, C (GHz): 4.35626, 0.64512, 0.61777
Dipole moment mu (Debye): 2.6387
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1895.3268
Zero-point vibrational energy (Hartree): 0.202431
Internal energy at 0 K (Hartree): -425.414449
Internal energy at 298.15 K (Hartree): -425.403205
Enthalpy at 298.15 K (Hartree): -425.402261
Free energy at 298.15 K (Hartree): -425.451616
Heat capacity at 298.15 K (cal/mol K): 39.861
Atomization energy at 0 K (kcal/mol): -2104.7059740851
Atomization energy at 298.15 K (kcal/mol): -2118.0913685641
Atomization enthalpy at 298.15 K (kcal/mol): -2131.132260602
Atomization free energy at 298.15 K (kcal/mol): -1951.775755695