Molecule SMILES: N#CC1C2CN=COC12
Rotational constants A, B, C (GHz): 2.49024, 1.65382, 1.58421
Dipole moment mu (Debye): 4.89
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 924.4851
Zero-point vibrational energy (Hartree): 0.114839
Internal energy at 0 K (Hartree): -416.812169
Internal energy at 298.15 K (Hartree): -416.804933
Enthalpy at 298.15 K (Hartree): -416.803988
Free energy at 298.15 K (Hartree): -416.844303
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1567.265223382
Atomization energy at 298.15 K (kcal/mol): -1576.056624472
Atomization enthalpy at 298.15 K (kcal/mol): -1584.352920961
Atomization free energy at 298.15 K (kcal/mol): -1464.3004091171