Molecule SMILES: CCC1(C)CC=CC1O
Rotational constants A, B, C (GHz): 2.31591, 1.35992, 1.1545
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1225.4349
Zero-point vibrational energy (Hartree): 0.205244
Internal energy at 0 K (Hartree): -388.306775
Internal energy at 298.15 K (Hartree): -388.297064
Enthalpy at 298.15 K (Hartree): -388.29612
Free energy at 298.15 K (Hartree): -388.340743
Heat capacity at 298.15 K (cal/mol K): 37.766
Atomization energy at 0 K (kcal/mol): -2173.8154227821
Atomization energy at 298.15 K (kcal/mol): -2188.1634160671
Atomization enthalpy at 298.15 K (kcal/mol): -2201.204308105
Atomization free energy at 298.15 K (kcal/mol): -2019.133826773