Molecule SMILES: CC1C2OCC(C)C12O
Rotational constants A, B, C (GHz): 1.8043, 1.70497, 1.48774
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1088.7441
Zero-point vibrational energy (Hartree): 0.181716
Internal energy at 0 K (Hartree): -424.210377
Internal energy at 298.15 K (Hartree): -424.20103
Enthalpy at 298.15 K (Hartree): -424.200086
Free energy at 298.15 K (Hartree): -424.243972
Heat capacity at 298.15 K (cal/mol K): 35.525
Atomization energy at 0 K (kcal/mol): -1976.9915773511
Atomization energy at 298.15 K (kcal/mol): -1989.790250915
Atomization enthalpy at 298.15 K (kcal/mol): -2001.645150943
Atomization free energy at 298.15 K (kcal/mol): -1835.190858585