Molecule SMILES: CCCC1(COC1)O
Rotational constants A, B, C (GHz): 3.7769, 1.1826, 1.08307
Dipole moment mu (Debye): 0.7855
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1191.7591
Zero-point vibrational energy (Hartree): 0.175616
Internal energy at 0 K (Hartree): -386.121956
Internal energy at 298.15 K (Hartree): -386.112954
Enthalpy at 298.15 K (Hartree): -386.11201
Free energy at 298.15 K (Hartree): -386.155716
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1825.3546550101
Atomization energy at 298.15 K (kcal/mol): -1837.4806389261
Atomization enthalpy at 298.15 K (kcal/mol): -1848.743170458
Atomization free energy at 298.15 K (kcal/mol): -1692.784593634