Molecule SMILES: CC1(C)C2CC1(C)C2O
Rotational constants A, B, C (GHz): 1.99334, 1.62957, 1.42789
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1123.9636
Zero-point vibrational energy (Hartree): 0.203952
Internal energy at 0 K (Hartree): -388.241784
Internal energy at 298.15 K (Hartree): -388.231843
Enthalpy at 298.15 K (Hartree): -388.230899
Free energy at 298.15 K (Hartree): -388.275719
Heat capacity at 298.15 K (cal/mol K): 38.514
Atomization energy at 0 K (kcal/mol): -2133.0329853631
Atomization energy at 298.15 K (kcal/mol): -2147.2366515781
Atomization enthalpy at 298.15 K (kcal/mol): -2160.277543616
Atomization free energy at 298.15 K (kcal/mol): -1978.3306815571