Molecule SMILES: OC1C2CC3N2C13C#C
Rotational constants A, B, C (GHz): 2.90597, 1.59197, 1.23348
Dipole moment mu (Debye): 1.449
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1014.9066
Zero-point vibrational energy (Hartree): 0.123919
Internal energy at 0 K (Hartree): -400.65234
Internal energy at 298.15 K (Hartree): -400.644646
Enthalpy at 298.15 K (Hartree): -400.643702
Free energy at 298.15 K (Hartree): -400.68425
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1615.575258765
Atomization energy at 298.15 K (kcal/mol): -1624.9684409861
Atomization enthalpy at 298.15 K (kcal/mol): -1633.858360989
Atomization free energy at 298.15 K (kcal/mol): -1506.0925085171