Molecule SMILES: CC1(CC1)C2(COC2)C
Rotational constants A, B, C (GHz): 2.55332, 1.40675, 1.16631
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1184.0472
Zero-point vibrational energy (Hartree): 0.20502
Internal energy at 0 K (Hartree): -388.25581
Internal energy at 298.15 K (Hartree): -388.246352
Enthalpy at 298.15 K (Hartree): -388.245408
Free energy at 298.15 K (Hartree): -388.290081
Heat capacity at 298.15 K (cal/mol K): 36.594
Atomization energy at 0 K (kcal/mol): -2141.8344265971
Atomization energy at 298.15 K (kcal/mol): -2156.3411796591
Atomization enthalpy at 298.15 K (kcal/mol): -2169.382071697
Atomization free energy at 298.15 K (kcal/mol): -1987.3429658151