Molecule SMILES: CC#CC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.32404, 0.96919, 0.71729
Dipole moment mu (Debye): 3.4549
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1577.4436
Zero-point vibrational energy (Hartree): 0.144909
Internal energy at 0 K (Hartree): -401.900047
Internal energy at 298.15 K (Hartree): -401.889753
Enthalpy at 298.15 K (Hartree): -401.888809
Free energy at 298.15 K (Hartree): -401.93971
Heat capacity at 298.15 K (cal/mol K): 34.436
Atomization energy at 0 K (kcal/mol): -1770.671010714
Atomization energy at 298.15 K (kcal/mol): -1780.2097750231
Atomization enthalpy at 298.15 K (kcal/mol): -1790.285687036
Atomization free energy at 298.15 K (kcal/mol): -1652.682375971