Molecule SMILES: CC(C)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.03455, 1.06713, 1.03457
Dipole moment mu (Debye): 3.6435
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1221.3426
Zero-point vibrational energy (Hartree): 0.139554
Internal energy at 0 K (Hartree): -363.865598
Internal energy at 298.15 K (Hartree): -363.856155
Enthalpy at 298.15 K (Hartree): -363.855211
Free energy at 298.15 K (Hartree): -363.901323
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1652.902004121
Atomization energy at 298.15 K (kcal/mol): -1662.085598336
Atomization enthalpy at 298.15 K (kcal/mol): -1671.569141853
Atomization free energy at 298.15 K (kcal/mol): -1541.569357341