Molecule SMILES: CC12C3CCC1COC23
Rotational constants A, B, C (GHz): 2.18923, 1.91833, 1.67474
Dipole moment mu (Debye): 1.6032
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 982.0514
Zero-point vibrational energy (Hartree): 0.185359
Internal energy at 0 K (Hartree): -387.098884
Internal energy at 298.15 K (Hartree): -387.091347
Enthalpy at 298.15 K (Hartree): -387.090402
Free energy at 298.15 K (Hartree): -387.130436
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -2043.7045691771
Atomization energy at 298.15 K (kcal/mol): -2057.6396615401
Atomization enthalpy at 298.15 K (kcal/mol): -2069.493934059
Atomization free energy at 298.15 K (kcal/mol): -1900.877873196