Molecule SMILES: CC1C2NC2C1(O)C#C
Rotational constants A, B, C (GHz): 2.52992, 1.43938, 1.29607
Dipole moment mu (Debye): 2.1048
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1078.2449
Zero-point vibrational energy (Hartree): 0.145331
Internal energy at 0 K (Hartree): -401.861049
Internal energy at 298.15 K (Hartree): -401.851987
Enthalpy at 298.15 K (Hartree): -401.851043
Free energy at 298.15 K (Hartree): -401.894263
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -1746.199414732
Atomization energy at 298.15 K (kcal/mol): -1756.5112701291
Atomization enthalpy at 298.15 K (kcal/mol): -1766.587182142
Atomization free energy at 298.15 K (kcal/mol): -1624.1639744481