Molecule SMILES: COCC1(C)C2CC1C2
Rotational constants A, B, C (GHz): 3.23836, 1.10819, 0.96749
Dipole moment mu (Debye): 0.9394
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1343.9655
Zero-point vibrational energy (Hartree): 0.205626
Internal energy at 0 K (Hartree): -388.221432
Internal energy at 298.15 K (Hartree): -388.212158
Enthalpy at 298.15 K (Hartree): -388.211214
Free energy at 298.15 K (Hartree): -388.255738
Heat capacity at 298.15 K (cal/mol K): 35.372
Atomization energy at 0 K (kcal/mol): -2120.261922195
Atomization energy at 298.15 K (kcal/mol): -2134.884136913
Atomization enthalpy at 298.15 K (kcal/mol): -2147.925028951
Atomization free energy at 298.15 K (kcal/mol): -1965.792424228