Molecule SMILES: CC1CC2(CO)CC1C2
Rotational constants A, B, C (GHz): 2.88031, 1.2331, 1.07209
Dipole moment mu (Debye): 1.3387
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1251.9628
Zero-point vibrational energy (Hartree): 0.207088
Internal energy at 0 K (Hartree): -388.283705
Internal energy at 298.15 K (Hartree): -388.274831
Enthalpy at 298.15 K (Hartree): -388.273887
Free energy at 298.15 K (Hartree): -388.316919
Heat capacity at 298.15 K (cal/mol K): 35.149
Atomization energy at 0 K (kcal/mol): -2159.338790152
Atomization energy at 298.15 K (kcal/mol): -2174.2120084701
Atomization enthalpy at 298.15 K (kcal/mol): -2187.252900508
Atomization free energy at 298.15 K (kcal/mol): -2004.184052357