Molecule SMILES: CC1CC1C#CCC=O
Rotational constants A, B, C (GHz): 4.15164, 0.61278, 0.57209
Dipole moment mu (Debye): 3.0508
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1938.7011
Zero-point vibrational energy (Hartree): 0.156342
Internal energy at 0 K (Hartree): -385.864632
Internal energy at 298.15 K (Hartree): -385.854459
Enthalpy at 298.15 K (Hartree): -385.853515
Free energy at 298.15 K (Hartree): -385.903075
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1897.051950823
Atomization energy at 298.15 K (kcal/mol): -1907.5558239741
Atomization enthalpy at 298.15 K (kcal/mol): -1918.224731992
Atomization free energy at 298.15 K (kcal/mol): -1771.9203811331