Molecule SMILES: CC(C)C1(C)CCCO1
Rotational constants A, B, C (GHz): 2.31542, 1.37995, 1.19233
Dipole moment mu (Debye): 1.3026
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1241.6183
Zero-point vibrational energy (Hartree): 0.228662
Internal energy at 0 K (Hartree): -389.513571
Internal energy at 298.15 K (Hartree): -389.503532
Enthalpy at 298.15 K (Hartree): -389.502588
Free energy at 298.15 K (Hartree): -389.547974
Heat capacity at 298.15 K (cal/mol K): 38.932
Atomization energy at 0 K (kcal/mol): -2303.2391540321
Atomization energy at 298.15 K (kcal/mol): -2319.1584298531
Atomization enthalpy at 298.15 K (kcal/mol): -2333.385313901
Atomization free energy at 298.15 K (kcal/mol): -2135.4595626661