Molecule SMILES: NC1=CC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.73979, 1.41513, 1.00438
Dipole moment mu (Debye): 6.6145
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1120.7215
Zero-point vibrational energy (Hartree): 0.100583
Internal energy at 0 K (Hartree): -436.699916
Internal energy at 298.15 K (Hartree): -436.691885
Enthalpy at 298.15 K (Hartree): -436.690941
Free energy at 298.15 K (Hartree): -436.732545
Heat capacity at 298.15 K (cal/mol K): 30.354
Atomization energy at 0 K (kcal/mol): -1509.0963941
Atomization energy at 298.15 K (kcal/mol): -1516.500372791
Atomization enthalpy at 298.15 K (kcal/mol): -1524.204300784
Atomization free energy at 298.15 K (kcal/mol): -1413.179760923