Molecule SMILES: CCC(O)(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.28205, 1.34348, 1.04098
Dipole moment mu (Debye): 2.3723
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1243.5595
Zero-point vibrational energy (Hartree): 0.168314
Internal energy at 0 K (Hartree): -403.084373
Internal energy at 298.15 K (Hartree): -403.074158
Enthalpy at 298.15 K (Hartree): -403.073214
Free energy at 298.15 K (Hartree): -403.119211
Heat capacity at 298.15 K (cal/mol K): 37.838
Atomization energy at 0 K (kcal/mol): -1885.9946147341
Atomization energy at 298.15 K (kcal/mol): -1897.3600577421
Atomization enthalpy at 298.15 K (kcal/mol): -1908.621961765
Atomization free energy at 298.15 K (kcal/mol): -1751.607287294