Molecule SMILES: COCC12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 4.75042, 0.83036, 0.80946
Dipole moment mu (Debye): 0.8532
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1561.2865
Zero-point vibrational energy (Hartree): 0.204777
Internal energy at 0 K (Hartree): -388.240206
Internal energy at 298.15 K (Hartree): -388.230601
Enthalpy at 298.15 K (Hartree): -388.229657
Free energy at 298.15 K (Hartree): -388.27488
Heat capacity at 298.15 K (cal/mol K): 36.087
Atomization energy at 0 K (kcal/mol): -2132.0427761611
Atomization energy at 298.15 K (kcal/mol): -2146.4572854001
Atomization enthalpy at 298.15 K (kcal/mol): -2159.498177438
Atomization free energy at 298.15 K (kcal/mol): -1977.804201506