Molecule SMILES: CCC1CCC1(C)C=O
Rotational constants A, B, C (GHz): 2.41151, 1.04784, 1.01906
Dipole moment mu (Debye): 2.7278
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1381.5086
Zero-point vibrational energy (Hartree): 0.203614
Internal energy at 0 K (Hartree): -388.302293
Internal energy at 298.15 K (Hartree): -388.291945
Enthalpy at 298.15 K (Hartree): -388.291001
Free energy at 298.15 K (Hartree): -388.337914
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -2171.0029274441
Atomization energy at 298.15 K (kcal/mol): -2184.9511974961
Atomization enthalpy at 298.15 K (kcal/mol): -2197.992089534
Atomization free energy at 298.15 K (kcal/mol): -2017.3586038121