Molecule SMILES: CCCC1(C)CC1CO
Rotational constants A, B, C (GHz): 2.50168, 0.8243, 0.69674
Dipole moment mu (Debye): 1.3636
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1757.2777
Zero-point vibrational energy (Hartree): 0.226892
Internal energy at 0 K (Hartree): -389.481657
Internal energy at 298.15 K (Hartree): -389.470361
Enthalpy at 298.15 K (Hartree): -389.469417
Free energy at 298.15 K (Hartree): -389.518515
Heat capacity at 298.15 K (cal/mol K): 41.192
Atomization energy at 0 K (kcal/mol): -2283.212831806
Atomization energy at 298.15 K (kcal/mol): -2298.3433288141
Atomization enthalpy at 298.15 K (kcal/mol): -2312.570212862
Atomization free energy at 298.15 K (kcal/mol): -2116.9737750351