Molecule SMILES: CC1CC=CCC(C)O1
Rotational constants A, B, C (GHz): 1.98407, 1.61651, 0.94343
Dipole moment mu (Debye): 0.7601
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1318.3783
Zero-point vibrational energy (Hartree): 0.205754
Internal energy at 0 K (Hartree): -388.3084
Internal energy at 298.15 K (Hartree): -388.298949
Enthalpy at 298.15 K (Hartree): -388.298005
Free energy at 298.15 K (Hartree): -388.342396
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -2174.8351249071
Atomization energy at 298.15 K (kcal/mol): -2189.3462705321
Atomization enthalpy at 298.15 K (kcal/mol): -2202.38716257
Atomization free energy at 298.15 K (kcal/mol): -2020.1710991501