Molecule SMILES: CC1(C)CCCC(O)C1
Rotational constants A, B, C (GHz): 2.28728, 1.28103, 1.03954
Dipole moment mu (Debye): 1.4428
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1315.272
Zero-point vibrational energy (Hartree): 0.229475
Internal energy at 0 K (Hartree): -389.522485
Internal energy at 298.15 K (Hartree): -389.512754
Enthalpy at 298.15 K (Hartree): -389.51181
Free energy at 298.15 K (Hartree): -389.555965
Heat capacity at 298.15 K (cal/mol K): 39.032
Atomization energy at 0 K (kcal/mol): -2308.8327692581
Atomization energy at 298.15 K (kcal/mol): -2324.9453178511
Atomization enthalpy at 298.15 K (kcal/mol): -2339.172201899
Atomization free energy at 298.15 K (kcal/mol): -2140.4739870851