Molecule SMILES: CC1CC2(CCC2O)C1
Rotational constants A, B, C (GHz): 2.9876, 1.11866, 0.96897
Dipole moment mu (Debye): 1.2524
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1346.1311
Zero-point vibrational energy (Hartree): 0.205275
Internal energy at 0 K (Hartree): -388.274493
Internal energy at 298.15 K (Hartree): -388.2651
Enthalpy at 298.15 K (Hartree): -388.264156
Free energy at 298.15 K (Hartree): -388.308522
Heat capacity at 298.15 K (cal/mol K): 36.44
Atomization energy at 0 K (kcal/mol): -2153.5581772441
Atomization energy at 298.15 K (kcal/mol): -2168.1057183911
Atomization enthalpy at 298.15 K (kcal/mol): -2181.146610429
Atomization free energy at 298.15 K (kcal/mol): -1998.9148592841