Molecule SMILES: CCC1OCC11CO1
Rotational constants A, B, C (GHz): 3.73741, 1.49123, 1.2043
Dipole moment mu (Debye): 1.7318
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1041.9654
Zero-point vibrational energy (Hartree): 0.152536
Internal energy at 0 K (Hartree): -384.899776
Internal energy at 298.15 K (Hartree): -384.89166
Enthalpy at 298.15 K (Hartree): -384.890716
Free energy at 298.15 K (Hartree): -384.932579
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1686.277325304
Atomization energy at 298.15 K (kcal/mol): -1697.182176706
Atomization enthalpy at 298.15 K (kcal/mol): -1707.258716228
Atomization free energy at 298.15 K (kcal/mol): -1566.477699587