Molecule SMILES: COC1(C)COCC=C1
Rotational constants A, B, C (GHz): 3.07576, 1.22444, 1.10721
Dipole moment mu (Debye): 1.5327
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1210.8239
Zero-point vibrational energy (Hartree): 0.181733
Internal energy at 0 K (Hartree): -424.218171
Internal energy at 298.15 K (Hartree): -424.208962
Enthalpy at 298.15 K (Hartree): -424.208018
Free energy at 298.15 K (Hartree): -424.251801
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1981.882382497
Atomization energy at 298.15 K (kcal/mol): -1994.767652303
Atomization enthalpy at 298.15 K (kcal/mol): -2006.622552331
Atomization free energy at 298.15 K (kcal/mol): -1840.1036265461