Molecule SMILES: CCC1(CCC=C1)C=O
Rotational constants A, B, C (GHz): 2.18896, 1.42595, 1.12435
Dipole moment mu (Debye): 2.4615
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1212.5433
Zero-point vibrational energy (Hartree): 0.181873
Internal energy at 0 K (Hartree): -387.116574
Internal energy at 298.15 K (Hartree): -387.107207
Enthalpy at 298.15 K (Hartree): -387.106263
Free energy at 298.15 K (Hartree): -387.151362
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -2054.8052033871
Atomization energy at 298.15 K (kcal/mol): -2067.5919542801
Atomization enthalpy at 298.15 K (kcal/mol): -2079.446854308
Atomization free energy at 298.15 K (kcal/mol): -1914.0091265301