Molecule SMILES: CC1CC2(C1)CCCO2
Rotational constants A, B, C (GHz): 4.09363, 1.003, 0.95853
Dipole moment mu (Debye): 1.4456
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1369.3584
Zero-point vibrational energy (Hartree): 0.206706
Internal energy at 0 K (Hartree): -388.300353
Internal energy at 298.15 K (Hartree): -388.291515
Enthalpy at 298.15 K (Hartree): -388.29057
Free energy at 298.15 K (Hartree): -388.334085
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -2169.785559984
Atomization energy at 298.15 K (kcal/mol): -2184.6813686261
Atomization enthalpy at 298.15 K (kcal/mol): -2197.721633155
Atomization free energy at 298.15 K (kcal/mol): -2014.9558718511