Molecule SMILES: CN(C)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.00878, 1.3905, 1.17965
Dipole moment mu (Debye): 2.8791
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1088.5735
Zero-point vibrational energy (Hartree): 0.138698
Internal energy at 0 K (Hartree): -363.819828
Internal energy at 298.15 K (Hartree): -363.81047
Enthalpy at 298.15 K (Hartree): -363.809525
Free energy at 298.15 K (Hartree): -363.854562
Heat capacity at 298.15 K (cal/mol K): 32.673
Atomization energy at 0 K (kcal/mol): -1624.180917191
Atomization energy at 298.15 K (kcal/mol): -1633.4178496711
Atomization enthalpy at 298.15 K (kcal/mol): -1642.900765679
Atomization free energy at 298.15 K (kcal/mol): -1512.226408992