Molecule SMILES: CC1C2CC1(CO)OC2
Rotational constants A, B, C (GHz): 2.36058, 1.57313, 1.17847
Dipole moment mu (Debye): 2.4849
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1133.5806
Zero-point vibrational energy (Hartree): 0.183378
Internal energy at 0 K (Hartree): -424.203874
Internal energy at 298.15 K (Hartree): -424.195371
Enthalpy at 298.15 K (Hartree): -424.194427
Free energy at 298.15 K (Hartree): -424.23669
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1972.9108863241
Atomization energy at 298.15 K (kcal/mol): -1986.2391774841
Atomization enthalpy at 298.15 K (kcal/mol): -1998.0940775121
Atomization free energy at 298.15 K (kcal/mol): -1830.6213380471