Molecule SMILES: CCCC1(O)CC(C)C1
Rotational constants A, B, C (GHz): 3.27782, 0.80387, 0.74703
Dipole moment mu (Debye): 1.3081
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1706.5539
Zero-point vibrational energy (Hartree): 0.22697
Internal energy at 0 K (Hartree): -389.495241
Internal energy at 298.15 K (Hartree): -389.484488
Enthalpy at 298.15 K (Hartree): -389.483544
Free energy at 298.15 K (Hartree): -389.53109
Heat capacity at 298.15 K (cal/mol K): 40.516
Atomization energy at 0 K (kcal/mol): -2291.7369140621
Atomization energy at 298.15 K (kcal/mol): -2307.2081484571
Atomization enthalpy at 298.15 K (kcal/mol): -2321.435032505
Atomization free energy at 298.15 K (kcal/mol): -2124.86470071