Molecule SMILES: CC#CC1(CC1)CC=O
Rotational constants A, B, C (GHz): 2.03049, 1.0404, 0.7585
Dipole moment mu (Debye): 2.9559
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1544.3664
Zero-point vibrational energy (Hartree): 0.155907
Internal energy at 0 K (Hartree): -385.865347
Internal energy at 298.15 K (Hartree): -385.854993
Enthalpy at 298.15 K (Hartree): -385.854049
Free energy at 298.15 K (Hartree): -385.902709
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -1897.5006197581
Atomization energy at 298.15 K (kcal/mol): -1907.8909137801
Atomization enthalpy at 298.15 K (kcal/mol): -1918.559821798
Atomization free energy at 298.15 K (kcal/mol): -1771.6907128391