Molecule SMILES: CC1(C#C)C2OC=NC12
Rotational constants A, B, C (GHz): 3.83396, 1.27198, 1.22223
Dipole moment mu (Debye): 1.0451
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1050.3857
Zero-point vibrational energy (Hartree): 0.123586
Internal energy at 0 K (Hartree): -400.708245
Internal energy at 298.15 K (Hartree): -400.700233
Enthalpy at 298.15 K (Hartree): -400.699289
Free energy at 298.15 K (Hartree): -400.740634
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1650.65614941
Atomization energy at 298.15 K (kcal/mol): -1659.8497837691
Atomization enthalpy at 298.15 K (kcal/mol): -1668.739703772
Atomization free energy at 298.15 K (kcal/mol): -1541.4739759731