Molecule SMILES: COC1(C)CC=CCO1
Rotational constants A, B, C (GHz): 3.04738, 1.30929, 1.17016
Dipole moment mu (Debye): 1.4523
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1163.3251
Zero-point vibrational energy (Hartree): 0.181594
Internal energy at 0 K (Hartree): -424.230758
Internal energy at 298.15 K (Hartree): -424.221626
Enthalpy at 298.15 K (Hartree): -424.220681
Free energy at 298.15 K (Hartree): -424.264126
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -1989.7808382801
Atomization energy at 298.15 K (kcal/mol): -2002.7144262791
Atomization enthalpy at 298.15 K (kcal/mol): -2014.568698798
Atomization free energy at 298.15 K (kcal/mol): -1847.837674971