Molecule SMILES: CC1CC=CC(C)O1
Rotational constants A, B, C (GHz): 3.15422, 1.8236, 1.25099
Dipole moment mu (Debye): 0.9667
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1027.8721
Zero-point vibrational energy (Hartree): 0.177153
Internal energy at 0 K (Hartree): -349.025453
Internal energy at 298.15 K (Hartree): -349.017297
Enthalpy at 298.15 K (Hartree): -349.016353
Free energy at 298.15 K (Hartree): -349.05758
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1901.4740067461
Atomization energy at 298.15 K (kcal/mol): -1914.1314907851
Atomization enthalpy at 298.15 K (kcal/mol): -1925.394022317
Atomization free energy at 298.15 K (kcal/mol): -1768.135246845