Molecule SMILES: CCC(CO)C(C)C#C
Rotational constants A, B, C (GHz): 2.16348, 1.1092, 0.78169
Dipole moment mu (Debye): 1.1422
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1520.7747
Zero-point vibrational energy (Hartree): 0.202473
Internal energy at 0 K (Hartree): -388.255898
Internal energy at 298.15 K (Hartree): -388.244465
Enthalpy at 298.15 K (Hartree): -388.243521
Free energy at 298.15 K (Hartree): -388.292708
Heat capacity at 298.15 K (cal/mol K): 41.473
Atomization energy at 0 K (kcal/mol): -2141.8896473891
Atomization energy at 298.15 K (kcal/mol): -2155.157070176
Atomization enthalpy at 298.15 K (kcal/mol): -2168.197962214
Atomization free energy at 298.15 K (kcal/mol): -1988.991431958