Molecule SMILES: C1OC1C12CC1CC2
Rotational constants A, B, C (GHz): 4.93509, 1.49759, 1.36601
Dipole moment mu (Debye): 1.5813
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 954.2928
Zero-point vibrational energy (Hartree): 0.15447
Internal energy at 0 K (Hartree): -347.751166
Internal energy at 298.15 K (Hartree): -347.744
Enthalpy at 298.15 K (Hartree): -347.743056
Free energy at 298.15 K (Hartree): -347.782713
Heat capacity at 298.15 K (cal/mol K): 27.624
Atomization energy at 0 K (kcal/mol): -1729.699065577
Atomization energy at 298.15 K (kcal/mol): -1741.200678038
Atomization enthalpy at 298.15 K (kcal/mol): -1751.27721756
Atomization free energy at 298.15 K (kcal/mol): -1609.367312228