Molecule SMILES: O=C1CC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.54995, 1.45775, 1.37059
Dipole moment mu (Debye): 3.8662
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 982.82
Zero-point vibrational energy (Hartree): 0.137233
Internal energy at 0 K (Hartree): -421.828539
Internal energy at 298.15 K (Hartree): -421.821612
Enthalpy at 298.15 K (Hartree): -421.820668
Free energy at 298.15 K (Hartree): -421.859752
Heat capacity at 298.15 K (cal/mol K): 28.111
Atomization energy at 0 K (kcal/mol): -1738.070035637
Atomization energy at 298.15 K (kcal/mol): -1748.8330700051
Atomization enthalpy at 298.15 K (kcal/mol): -1758.315986013
Atomization free energy at 298.15 K (kcal/mol): -1621.516513977