Molecule SMILES: CC1NC1C(=O)CC#C
Rotational constants A, B, C (GHz): 2.52415, 1.10105, 0.96361
Dipole moment mu (Debye): 3.3897
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1309.6124
Zero-point vibrational energy (Hartree): 0.144931
Internal energy at 0 K (Hartree): -401.904125
Internal energy at 298.15 K (Hartree): -401.894474
Enthalpy at 298.15 K (Hartree): -401.89353
Free energy at 298.15 K (Hartree): -401.939615
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1773.229992416
Atomization energy at 298.15 K (kcal/mol): -1783.172245012
Atomization enthalpy at 298.15 K (kcal/mol): -1793.248157025
Atomization free energy at 298.15 K (kcal/mol): -1652.622762616