Molecule SMILES: CCC(O)(C#C)C(C)C
Rotational constants A, B, C (GHz): 1.99307, 1.39009, 1.01933
Dipole moment mu (Debye): 1.6749
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1322.144
Zero-point vibrational energy (Hartree): 0.201101
Internal energy at 0 K (Hartree): -388.262761
Internal energy at 298.15 K (Hartree): -388.251256
Enthalpy at 298.15 K (Hartree): -388.250312
Free energy at 298.15 K (Hartree): -388.29864
Heat capacity at 298.15 K (cal/mol K): 42.799
Atomization energy at 0 K (kcal/mol): -2146.1962416561
Atomization energy at 298.15 K (kcal/mol): -2159.418483795
Atomization enthalpy at 298.15 K (kcal/mol): -2172.459375833
Atomization free energy at 298.15 K (kcal/mol): -1992.713815346