Molecule SMILES: CCC#CC(O)C1CN1
Rotational constants A, B, C (GHz): 3.33859, 0.73314, 0.65609
Dipole moment mu (Debye): 2.7251
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1784.3604
Zero-point vibrational energy (Hartree): 0.16957
Internal energy at 0 K (Hartree): -403.090371
Internal energy at 298.15 K (Hartree): -403.079925
Enthalpy at 298.15 K (Hartree): -403.078981
Free energy at 298.15 K (Hartree): -403.1277
Heat capacity at 298.15 K (cal/mol K): 36.539
Atomization energy at 0 K (kcal/mol): -1889.7584137161
Atomization energy at 298.15 K (kcal/mol): -1900.9789021451
Atomization enthalpy at 298.15 K (kcal/mol): -1912.240806168
Atomization free energy at 298.15 K (kcal/mol): -1756.9342111951