Molecule SMILES: CC(C)C1(C)CCC1O
Rotational constants A, B, C (GHz): 2.16122, 1.36654, 1.14489
Dipole moment mu (Debye): 1.3916
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1269.9689
Zero-point vibrational energy (Hartree): 0.227079
Internal energy at 0 K (Hartree): -389.487962
Internal energy at 298.15 K (Hartree): -389.477299
Enthalpy at 298.15 K (Hartree): -389.476354
Free energy at 298.15 K (Hartree): -389.522716
Heat capacity at 298.15 K (cal/mol K): 41.034
Atomization energy at 0 K (kcal/mol): -2287.169276051
Atomization energy at 298.15 K (kcal/mol): -2302.6969862561
Atomization enthalpy at 298.15 K (kcal/mol): -2316.923242795
Atomization free energy at 298.15 K (kcal/mol): -2119.6099403441