Molecule SMILES: O=C1N2CC2C=C1C#C
Rotational constants A, B, C (GHz): 3.50493, 1.41313, 1.08122
Dipole moment mu (Debye): 4.1794
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1061.7184
Zero-point vibrational energy (Hartree): 0.100853
Internal energy at 0 K (Hartree): -399.524386
Internal energy at 298.15 K (Hartree): -399.517055
Enthalpy at 298.15 K (Hartree): -399.516111
Free energy at 298.15 K (Hartree): -399.556213
Heat capacity at 298.15 K (cal/mol K): 28.088
Atomization energy at 0 K (kcal/mol): -1535.625592093
Atomization energy at 298.15 K (kcal/mol): -1543.469454593
Atomization enthalpy at 298.15 K (kcal/mol): -1551.173382586
Atomization free energy at 298.15 K (kcal/mol): -1439.46172037