Molecule SMILES: O=C1C2NC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.82839, 1.61093, 1.32981
Dipole moment mu (Debye): 2.9309
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 965.9319
Zero-point vibrational energy (Hartree): 0.100272
Internal energy at 0 K (Hartree): -399.479183
Internal energy at 298.15 K (Hartree): -399.47189
Enthalpy at 298.15 K (Hartree): -399.470946
Free energy at 298.15 K (Hartree): -399.510786
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1507.260302766
Atomization energy at 298.15 K (kcal/mol): -1515.128010608
Atomization enthalpy at 298.15 K (kcal/mol): -1522.831938601
Atomization free energy at 298.15 K (kcal/mol): -1410.955869027