Molecule SMILES: O=C1NCC=CC1C#C
Rotational constants A, B, C (GHz): 2.4322, 1.57571, 1.0876
Dipole moment mu (Debye): 3.9361
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1105.7292
Zero-point vibrational energy (Hartree): 0.124843
Internal energy at 0 K (Hartree): -400.752653
Internal energy at 298.15 K (Hartree): -400.744391
Enthalpy at 298.15 K (Hartree): -400.743447
Free energy at 298.15 K (Hartree): -400.786274
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1678.522569082
Atomization energy at 298.15 K (kcal/mol): -1687.5593261911
Atomization enthalpy at 298.15 K (kcal/mol): -1696.449246194
Atomization free energy at 298.15 K (kcal/mol): -1570.113486733