Molecule SMILES: N#CC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.02276, 1.94501, 1.21758
Dipole moment mu (Debye): 7.3182
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 988.6357
Zero-point vibrational energy (Hartree): 0.089264
Internal energy at 0 K (Hartree): -415.580768
Internal energy at 298.15 K (Hartree): -415.573271
Enthalpy at 298.15 K (Hartree): -415.572327
Free energy at 298.15 K (Hartree): -415.61331
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1422.401633187
Atomization energy at 298.15 K (kcal/mol): -1429.25214894
Atomization enthalpy at 298.15 K (kcal/mol): -1436.363080928
Atomization free energy at 298.15 K (kcal/mol): -1333.063804366