Molecule SMILES: CC#CC(=O)C1CC1C
Rotational constants A, B, C (GHz): 3.66493, 0.75745, 0.74013
Dipole moment mu (Debye): 3.2088
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1665.4655
Zero-point vibrational energy (Hartree): 0.156707
Internal energy at 0 K (Hartree): -385.878969
Internal energy at 298.15 K (Hartree): -385.868724
Enthalpy at 298.15 K (Hartree): -385.86778
Free energy at 298.15 K (Hartree): -385.916178
Heat capacity at 298.15 K (cal/mol K): 35.591
Atomization energy at 0 K (kcal/mol): -1906.048547356
Atomization energy at 298.15 K (kcal/mol): -1916.507239859
Atomization enthalpy at 298.15 K (kcal/mol): -1927.176147877
Atomization free energy at 298.15 K (kcal/mol): -1780.14263156