Molecule SMILES: CNC(=O)C#CC1CO1
Rotational constants A, B, C (GHz): 4.95285, 0.6149, 0.56916
Dipole moment mu (Debye): 2.5278
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1907.4396
Zero-point vibrational energy (Hartree): 0.122462
Internal energy at 0 K (Hartree): -437.855077
Internal energy at 298.15 K (Hartree): -437.845276
Enthalpy at 298.15 K (Hartree): -437.844332
Free energy at 298.15 K (Hartree): -437.892141
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -1606.118698135
Atomization energy at 298.15 K (kcal/mol): -1614.189091384
Atomization enthalpy at 298.15 K (kcal/mol): -1623.079011387
Atomization free energy at 298.15 K (kcal/mol): -1499.614105601