Molecule SMILES: O=C1NC2(CC2)C1C#C
Rotational constants A, B, C (GHz): 2.07487, 1.71924, 1.05312
Dipole moment mu (Debye): 3.7643
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1125.7836
Zero-point vibrational energy (Hartree): 0.122488
Internal energy at 0 K (Hartree): -400.714561
Internal energy at 298.15 K (Hartree): -400.706045
Enthalpy at 298.15 K (Hartree): -400.705101
Free energy at 298.15 K (Hartree): -400.747876
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1654.619496254
Atomization energy at 298.15 K (kcal/mol): -1663.496866077
Atomization enthalpy at 298.15 K (kcal/mol): -1672.38678608
Atomization free energy at 298.15 K (kcal/mol): -1546.0183961511