Molecule SMILES: C1OC11C2C3CC1C23
Rotational constants A, B, C (GHz): 4.73704, 1.98759, 1.82548
Dipole moment mu (Debye): 1.8211
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 766.1479
Zero-point vibrational energy (Hartree): 0.131537
Internal energy at 0 K (Hartree): -346.521917
Internal energy at 298.15 K (Hartree): -346.51596
Enthalpy at 298.15 K (Hartree): -346.515016
Free energy at 298.15 K (Hartree): -346.551671
Heat capacity at 298.15 K (cal/mol K): 24.566
Atomization energy at 0 K (kcal/mol): -1586.18587475
Atomization energy at 298.15 K (kcal/mol): -1596.669040104
Atomization enthalpy at 298.15 K (kcal/mol): -1605.559587616
Atomization free energy at 298.15 K (kcal/mol): -1478.099959536