Molecule SMILES: CN(C)C(=O)CC#C
Rotational constants A, B, C (GHz): 4.77787, 1.18442, 0.96627
Dipole moment mu (Debye): 3.8563
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1190.2129
Zero-point vibrational energy (Hartree): 0.139083
Internal energy at 0 K (Hartree): -363.85188
Internal energy at 298.15 K (Hartree): -363.842181
Enthalpy at 298.15 K (Hartree): -363.841237
Free energy at 298.15 K (Hartree): -363.887301
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1644.293835659
Atomization energy at 298.15 K (kcal/mol): -1653.31678757
Atomization enthalpy at 298.15 K (kcal/mol): -1662.800331087
Atomization free energy at 298.15 K (kcal/mol): -1532.770426143