Molecule SMILES: CCC1CC(CO)C1C
Rotational constants A, B, C (GHz): 2.03931, 1.10003, 0.88523
Dipole moment mu (Debye): 1.3204
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1493.6703
Zero-point vibrational energy (Hartree): 0.227962
Internal energy at 0 K (Hartree): -389.481607
Internal energy at 298.15 K (Hartree): -389.470884
Enthalpy at 298.15 K (Hartree): -389.46994
Free energy at 298.15 K (Hartree): -389.517348
Heat capacity at 298.15 K (cal/mol K): 39.875
Atomization energy at 0 K (kcal/mol): -2283.1814563561
Atomization energy at 298.15 K (kcal/mol): -2298.6715160211
Atomization enthalpy at 298.15 K (kcal/mol): -2312.898400069
Atomization free energy at 298.15 K (kcal/mol): -2116.2414720321