Molecule SMILES: CCC(C(C)C)C1CO1
Rotational constants A, B, C (GHz): 1.67933, 1.33849, 0.92908
Dipole moment mu (Debye): 1.8072
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1445.6996
Zero-point vibrational energy (Hartree): 0.226819
Internal energy at 0 K (Hartree): -389.478344
Internal energy at 298.15 K (Hartree): -389.467273
Enthalpy at 298.15 K (Hartree): -389.466329
Free energy at 298.15 K (Hartree): -389.515792
Heat capacity at 298.15 K (cal/mol K): 40.37
Atomization energy at 0 K (kcal/mol): -2281.1338944891
Atomization energy at 298.15 K (kcal/mol): -2296.4055810221
Atomization enthalpy at 298.15 K (kcal/mol): -2310.63246507
Atomization free energy at 298.15 K (kcal/mol): -2115.265068028