Molecule SMILES: CC1(C)CC2CC1C2O
Rotational constants A, B, C (GHz): 2.81432, 1.35784, 1.22792
Dipole moment mu (Debye): 1.4851
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1159.0048
Zero-point vibrational energy (Hartree): 0.206264
Internal energy at 0 K (Hartree): -388.280631
Internal energy at 298.15 K (Hartree): -388.271723
Enthalpy at 298.15 K (Hartree): -388.270778
Free energy at 298.15 K (Hartree): -388.313232
Heat capacity at 298.15 K (cal/mol K): 36.216
Atomization energy at 0 K (kcal/mol): -2157.4098274861
Atomization energy at 298.15 K (kcal/mol): -2172.2617104981
Atomization enthalpy at 298.15 K (kcal/mol): -2185.301975027
Atomization free energy at 298.15 K (kcal/mol): -2001.8704266741