Molecule SMILES: CC1CC(C)C=CCO1
Rotational constants A, B, C (GHz): 2.16432, 1.43924, 0.91817
Dipole moment mu (Debye): 1.1538
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1348.3652
Zero-point vibrational energy (Hartree): 0.205925
Internal energy at 0 K (Hartree): -388.30121
Internal energy at 298.15 K (Hartree): -388.29179
Enthalpy at 298.15 K (Hartree): -388.290846
Free energy at 298.15 K (Hartree): -388.335693
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -2170.3233351971
Atomization energy at 298.15 K (kcal/mol): -2184.8539336011
Atomization enthalpy at 298.15 K (kcal/mol): -2197.894825639
Atomization free energy at 298.15 K (kcal/mol): -2015.9649063231