Molecule SMILES: N#CC1C=CCOC=N1
Rotational constants A, B, C (GHz): 2.49197, 1.5654, 1.36859
Dipole moment mu (Debye): 3.8729
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 987.6681
Zero-point vibrational energy (Hartree): 0.114392
Internal energy at 0 K (Hartree): -416.807283
Internal energy at 298.15 K (Hartree): -416.79965
Enthalpy at 298.15 K (Hartree): -416.798706
Free energy at 298.15 K (Hartree): -416.83979
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1564.199214408
Atomization energy at 298.15 K (kcal/mol): -1572.741494425
Atomization enthalpy at 298.15 K (kcal/mol): -1581.038418423
Atomization free energy at 298.15 K (kcal/mol): -1461.468461