Molecule SMILES: CNC(=O)CCC#C
Rotational constants A, B, C (GHz): 7.75396, 0.81301, 0.75125
Dipole moment mu (Debye): 3.4835
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1474.9232
Zero-point vibrational energy (Hartree): 0.139873
Internal energy at 0 K (Hartree): -363.866226
Internal energy at 298.15 K (Hartree): -363.856551
Enthalpy at 298.15 K (Hartree): -363.855606
Free energy at 298.15 K (Hartree): -363.902099
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1653.296079773
Atomization energy at 298.15 K (kcal/mol): -1662.3340919
Atomization enthalpy at 298.15 K (kcal/mol): -1671.817007908
Atomization free energy at 298.15 K (kcal/mol): -1542.056304325