Molecule SMILES: CC12NC1(CC2O)C#C
Rotational constants A, B, C (GHz): 3.00122, 1.29116, 1.07137
Dipole moment mu (Debye): 2.2262
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1159.8382
Zero-point vibrational energy (Hartree): 0.146034
Internal energy at 0 K (Hartree): -401.879026
Internal energy at 298.15 K (Hartree): -401.870099
Enthalpy at 298.15 K (Hartree): -401.869155
Free energy at 298.15 K (Hartree): -401.912237
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1757.480144025
Atomization energy at 298.15 K (kcal/mol): -1767.876713137
Atomization enthalpy at 298.15 K (kcal/mol): -1777.95262515
Atomization free energy at 298.15 K (kcal/mol): -1635.442821214