Molecule SMILES: N=C1CC(C#C)N1C=O
Rotational constants A, B, C (GHz): 2.51363, 1.37116, 0.96781
Dipole moment mu (Debye): 4.3631
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1177.4622
Zero-point vibrational energy (Hartree): 0.111397
Internal energy at 0 K (Hartree): -416.789217
Internal energy at 298.15 K (Hartree): -416.780672
Enthalpy at 298.15 K (Hartree): -416.779728
Free energy at 298.15 K (Hartree): -416.822991
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1552.862636814
Atomization energy at 298.15 K (kcal/mol): -1560.832628623
Atomization enthalpy at 298.15 K (kcal/mol): -1569.129552621
Atomization free energy at 298.15 K (kcal/mol): -1450.926937309