Molecule SMILES: COCCN1CC1C#N
Rotational constants A, B, C (GHz): 3.8417, 0.79986, 0.76009
Dipole moment mu (Debye): 3.8451
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1551.8072
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -419.173189
Internal energy at 298.15 K (Hartree): -419.16352
Enthalpy at 298.15 K (Hartree): -419.162576
Free energy at 298.15 K (Hartree): -419.208762
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1793.123282734
Atomization energy at 298.15 K (kcal/mol): -1803.942165403
Atomization enthalpy at 298.15 K (kcal/mol): -1814.611073421
Atomization free energy at 298.15 K (kcal/mol): -1665.574548376