Molecule SMILES: CC1CC(C)C1CO
Rotational constants A, B, C (GHz): 2.52468, 1.76191, 1.17909
Dipole moment mu (Debye): 1.2398
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1102.9626
Zero-point vibrational energy (Hartree): 0.199433
Internal energy at 0 K (Hartree): -350.19569
Internal energy at 298.15 K (Hartree): -350.186305
Enthalpy at 298.15 K (Hartree): -350.18536
Free energy at 298.15 K (Hartree): -350.229271
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -2007.9566364651
Atomization energy at 298.15 K (kcal/mol): -2021.6200174311
Atomization enthalpy at 298.15 K (kcal/mol): -2034.067913464
Atomization free energy at 298.15 K (kcal/mol): -1862.159312878