Molecule SMILES: C1CC23C4C2C2C4C32O1
Rotational constants A, B, C (GHz): 3.52955, 1.92171, 1.56786
Dipole moment mu (Debye): 1.4659
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 870.7191
Zero-point vibrational energy (Hartree): 0.137189
Internal energy at 0 K (Hartree): -384.552076
Internal energy at 298.15 K (Hartree): -384.545809
Enthalpy at 298.15 K (Hartree): -384.544865
Free energy at 298.15 K (Hartree): -384.582408
Heat capacity at 298.15 K (cal/mol K): 26.509
Atomization energy at 0 K (kcal/mol): -1701.2628677331
Atomization energy at 298.15 K (kcal/mol): -1712.4406855501
Atomization enthalpy at 298.15 K (kcal/mol): -1721.923601558
Atomization free energy at 298.15 K (kcal/mol): -1584.4125343161