Molecule SMILES: CC1C2OC(=NC12)C#C
Rotational constants A, B, C (GHz): 3.64789, 1.2284, 1.16603
Dipole moment mu (Debye): 1.3578
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1103.6501
Zero-point vibrational energy (Hartree): 0.123632
Internal energy at 0 K (Hartree): -400.709734
Internal energy at 298.15 K (Hartree): -400.701726
Enthalpy at 298.15 K (Hartree): -400.700782
Free energy at 298.15 K (Hartree): -400.742359
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1651.5905103111
Atomization energy at 298.15 K (kcal/mol): -1660.786654706
Atomization enthalpy at 298.15 K (kcal/mol): -1669.676574709
Atomization free energy at 298.15 K (kcal/mol): -1542.556428998