Molecule SMILES: N=C1NC2(COC12)C#C
Rotational constants A, B, C (GHz): 3.08274, 1.41271, 1.12366
Dipole moment mu (Debye): 3.7923
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1068.3029
Zero-point vibrational energy (Hartree): 0.111867
Internal energy at 0 K (Hartree): -416.728255
Internal energy at 298.15 K (Hartree): -416.72044
Enthalpy at 298.15 K (Hartree): -416.719496
Free energy at 298.15 K (Hartree): -416.760517
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1514.608433156
Atomization energy at 298.15 K (kcal/mol): -1523.036506535
Atomization enthalpy at 298.15 K (kcal/mol): -1531.333430533
Atomization free energy at 298.15 K (kcal/mol): -1411.723940043