Molecule SMILES: N=C1NC2C(OC12)C#C
Rotational constants A, B, C (GHz): 5.56429, 1.05165, 0.96075
Dipole moment mu (Debye): 3.9161
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1184.1986
Zero-point vibrational energy (Hartree): 0.112205
Internal energy at 0 K (Hartree): -416.726469
Internal energy at 298.15 K (Hartree): -416.718724
Enthalpy at 298.15 K (Hartree): -416.71778
Free energy at 298.15 K (Hartree): -416.758894
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1513.487702082
Atomization energy at 298.15 K (kcal/mol): -1521.959701091
Atomization enthalpy at 298.15 K (kcal/mol): -1530.256625089
Atomization free energy at 298.15 K (kcal/mol): -1410.705492936