Molecule SMILES: CCC1(CO)C2CC1C2
Rotational constants A, B, C (GHz): 1.96434, 1.68061, 1.12398
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1204.9116
Zero-point vibrational energy (Hartree): 0.206316
Internal energy at 0 K (Hartree): -388.226609
Internal energy at 298.15 K (Hartree): -388.217445
Enthalpy at 298.15 K (Hartree): -388.216501
Free energy at 298.15 K (Hartree): -388.260455
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -2123.510536288
Atomization energy at 298.15 K (kcal/mol): -2138.2017769961
Atomization enthalpy at 298.15 K (kcal/mol): -2151.242669034
Atomization free energy at 298.15 K (kcal/mol): -1968.752384181