Molecule SMILES: N=C1NC(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.82906, 1.28879, 1.0744
Dipole moment mu (Debye): 3.8498
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1127.8004
Zero-point vibrational energy (Hartree): 0.112739
Internal energy at 0 K (Hartree): -416.802686
Internal energy at 298.15 K (Hartree): -416.794537
Enthalpy at 298.15 K (Hartree): -416.793592
Free energy at 298.15 K (Hartree): -416.835989
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1561.314555535
Atomization energy at 298.15 K (kcal/mol): -1569.533040908
Atomization enthalpy at 298.15 K (kcal/mol): -1577.829337397
Atomization free energy at 298.15 K (kcal/mol): -1459.083299291