Molecule SMILES: COC1(C)CC(O)C=C1
Rotational constants A, B, C (GHz): 2.43872, 1.39352, 1.23094
Dipole moment mu (Debye): 2.5618
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1154.4626
Zero-point vibrational energy (Hartree): 0.181505
Internal energy at 0 K (Hartree): -424.226456
Internal energy at 298.15 K (Hartree): -424.217045
Enthalpy at 298.15 K (Hartree): -424.2161
Free energy at 298.15 K (Hartree): -424.260364
Heat capacity at 298.15 K (cal/mol K): 35.996
Atomization energy at 0 K (kcal/mol): -1987.0812945621
Atomization energy at 298.15 K (kcal/mol): -1999.8398075501
Atomization enthalpy at 298.15 K (kcal/mol): -2011.694080069
Atomization free energy at 298.15 K (kcal/mol): -1845.4769861131