Molecule SMILES: CC1NC1(CO)C#C
Rotational constants A, B, C (GHz): 2.94422, 1.68919, 1.29066
Dipole moment mu (Debye): 2.4392
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 988.5147
Zero-point vibrational energy (Hartree): 0.140745
Internal energy at 0 K (Hartree): -363.802661
Internal energy at 298.15 K (Hartree): -363.794063
Enthalpy at 298.15 K (Hartree): -363.793119
Free energy at 298.15 K (Hartree): -363.835273
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1613.408470188
Atomization energy at 298.15 K (kcal/mol): -1623.122309508
Atomization enthalpy at 298.15 K (kcal/mol): -1632.605853025
Atomization free energy at 298.15 K (kcal/mol): -1500.122387891