Molecule SMILES: O=CC1(C#C)C2CN1C2
Rotational constants A, B, C (GHz): 2.21306, 1.982, 1.20998
Dipole moment mu (Debye): 3.4738
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1014.2805
Zero-point vibrational energy (Hartree): 0.122802
Internal energy at 0 K (Hartree): -400.625153
Internal energy at 298.15 K (Hartree): -400.617272
Enthalpy at 298.15 K (Hartree): -400.616328
Free energy at 298.15 K (Hartree): -400.657544
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1598.5151715821
Atomization energy at 298.15 K (kcal/mol): -1607.7910096201
Atomization enthalpy at 298.15 K (kcal/mol): -1616.680929623
Atomization free energy at 298.15 K (kcal/mol): -1489.334253163