Molecule SMILES: CCC1(C)C(C)C1C=O
Rotational constants A, B, C (GHz): 1.6768, 1.35693, 1.06251
Dipole moment mu (Debye): 3.5028
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1341.9125
Zero-point vibrational energy (Hartree): 0.202999
Internal energy at 0 K (Hartree): -388.301477
Internal energy at 298.15 K (Hartree): -388.290708
Enthalpy at 298.15 K (Hartree): -388.289764
Free energy at 298.15 K (Hartree): -388.337048
Heat capacity at 298.15 K (cal/mol K): 39.382
Atomization energy at 0 K (kcal/mol): -2170.4908801
Atomization energy at 298.15 K (kcal/mol): -2184.1749688631
Atomization enthalpy at 298.15 K (kcal/mol): -2197.215860901
Atomization free energy at 298.15 K (kcal/mol): -2016.8151810181