Molecule SMILES: OC12CN3C1CC23C#C
Rotational constants A, B, C (GHz): 2.61399, 1.57496, 1.46104
Dipole moment mu (Debye): 1.6665
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 976.3702
Zero-point vibrational energy (Hartree): 0.123019
Internal energy at 0 K (Hartree): -400.617758
Internal energy at 298.15 K (Hartree): -400.610049
Enthalpy at 298.15 K (Hartree): -400.609105
Free energy at 298.15 K (Hartree): -400.649593
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1593.874742527
Atomization energy at 298.15 K (kcal/mol): -1603.258512113
Atomization enthalpy at 298.15 K (kcal/mol): -1612.148432116
Atomization free energy at 298.15 K (kcal/mol): -1484.344929104