Molecule SMILES: CCC(C)C(C)O
Rotational constants A, B, C (GHz): 4.18316, 1.50735, 1.39462
Dipole moment mu (Debye): 1.399
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1003.9967
Zero-point vibrational energy (Hartree): 0.192703
Internal energy at 0 K (Hartree): -312.130526
Internal energy at 298.15 K (Hartree): -312.121063
Enthalpy at 298.15 K (Hartree): -312.120119
Free energy at 298.15 K (Hartree): -312.164135
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -1870.913690937
Atomization energy at 298.15 K (kcal/mol): -1883.638945948
Atomization enthalpy at 298.15 K (kcal/mol): -1895.495100994
Atomization free energy at 298.15 K (kcal/mol): -1734.261056007