Molecule SMILES: CC1C2CCC1COC2
Rotational constants A, B, C (GHz): 2.46701, 1.59056, 1.52297
Dipole moment mu (Debye): 1.2738
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1054.9723
Zero-point vibrational energy (Hartree): 0.209842
Internal energy at 0 K (Hartree): -388.316883
Internal energy at 298.15 K (Hartree): -388.309071
Enthalpy at 298.15 K (Hartree): -388.308127
Free energy at 298.15 K (Hartree): -388.34858
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -2180.1582837541
Atomization energy at 298.15 K (kcal/mol): -2195.6979166301
Atomization enthalpy at 298.15 K (kcal/mol): -2208.738808668
Atomization free energy at 298.15 K (kcal/mol): -2024.0516148061