Molecule SMILES: CC(C)CCO
Rotational constants A, B, C (GHz): 6.8197, 1.72205, 1.47522
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 850.8528
Zero-point vibrational energy (Hartree): 0.164714
Internal energy at 0 K (Hartree): -272.837559
Internal energy at 298.15 K (Hartree): -272.829406
Enthalpy at 298.15 K (Hartree): -272.828462
Free energy at 298.15 K (Hartree): -272.869568
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1591.264932596
Atomization energy at 298.15 K (kcal/mol): -1602.145938656
Atomization enthalpy at 298.15 K (kcal/mol): -1612.223733196
Atomization free energy at 298.15 K (kcal/mol): -1476.106363443