Molecule SMILES: O=C(C#C)C1CC2CN12
Rotational constants A, B, C (GHz): 3.32031, 1.24741, 1.10675
Dipole moment mu (Debye): 1.422
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1119.2184
Zero-point vibrational energy (Hartree): 0.123084
Internal energy at 0 K (Hartree): -400.670204
Internal energy at 298.15 K (Hartree): -400.661988
Enthalpy at 298.15 K (Hartree): -400.661044
Free energy at 298.15 K (Hartree): -400.703935
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1626.7850795411
Atomization energy at 298.15 K (kcal/mol): -1635.8507020641
Atomization enthalpy at 298.15 K (kcal/mol): -1644.740622067
Atomization free energy at 298.15 K (kcal/mol): -1518.4450231821