Molecule SMILES: C1OC1C12CC3CC1C23
Rotational constants A, B, C (GHz): 4.27638, 1.19949, 1.14706
Dipole moment mu (Debye): 1.6689
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1127.2404
Zero-point vibrational energy (Hartree): 0.160389
Internal energy at 0 K (Hartree): -385.813253
Internal energy at 298.15 K (Hartree): -385.805964
Enthalpy at 298.15 K (Hartree): -385.80502
Free energy at 298.15 K (Hartree): -385.845271
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1864.811165912
Atomization energy at 298.15 K (kcal/mol): -1877.1247750191
Atomization enthalpy at 298.15 K (kcal/mol): -1887.793683037
Atomization free energy at 298.15 K (kcal/mol): -1735.6478508971