Molecule SMILES: OC1C2CN2CC1C#C
Rotational constants A, B, C (GHz): 3.35853, 1.34858, 1.12732
Dipole moment mu (Debye): 1.54
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1097.6019
Zero-point vibrational energy (Hartree): 0.148101
Internal energy at 0 K (Hartree): -401.886826
Internal energy at 298.15 K (Hartree): -401.878746
Enthalpy at 298.15 K (Hartree): -401.877802
Free energy at 298.15 K (Hartree): -401.919276
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1762.374714225
Atomization energy at 298.15 K (kcal/mol): -1773.30278346
Atomization enthalpy at 298.15 K (kcal/mol): -1783.378695473
Atomization free energy at 298.15 K (kcal/mol): -1639.859857065