Molecule SMILES: CCC1CC=CC(C)O1
Rotational constants A, B, C (GHz): 2.45687, 1.26067, 0.89548
Dipole moment mu (Debye): 0.9313
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1391.1831
Zero-point vibrational energy (Hartree): 0.20557
Internal energy at 0 K (Hartree): -388.314233
Internal energy at 298.15 K (Hartree): -388.304702
Enthalpy at 298.15 K (Hartree): -388.303758
Free energy at 298.15 K (Hartree): -388.348451
Heat capacity at 298.15 K (cal/mol K): 36.363
Atomization energy at 0 K (kcal/mol): -2178.4953849041
Atomization energy at 298.15 K (kcal/mol): -2192.9563298091
Atomization enthalpy at 298.15 K (kcal/mol): -2205.997221847
Atomization free energy at 298.15 K (kcal/mol): -2023.9706661451