Molecule SMILES: CC1(CCCO)CO1
Rotational constants A, B, C (GHz): 4.68431, 0.88348, 0.83589
Dipole moment mu (Debye): 2.6697
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1419.9912
Zero-point vibrational energy (Hartree): 0.174814
Internal energy at 0 K (Hartree): -386.119837
Internal energy at 298.15 K (Hartree): -386.110259
Enthalpy at 298.15 K (Hartree): -386.109315
Free energy at 298.15 K (Hartree): -386.15483
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1824.0249634391
Atomization energy at 298.15 K (kcal/mol): -1835.789502171
Atomization enthalpy at 298.15 K (kcal/mol): -1847.052033703
Atomization free energy at 298.15 K (kcal/mol): -1692.2286206601