Molecule SMILES: N#CC1OC=NC11CC1
Rotational constants A, B, C (GHz): 2.32598, 1.83112, 1.18866
Dipole moment mu (Debye): 2.9105
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1013.3666
Zero-point vibrational energy (Hartree): 0.113467
Internal energy at 0 K (Hartree): -416.812607
Internal energy at 298.15 K (Hartree): -416.805106
Enthalpy at 298.15 K (Hartree): -416.804162
Free energy at 298.15 K (Hartree): -416.84517
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1567.540072324
Atomization energy at 298.15 K (kcal/mol): -1576.165183529
Atomization enthalpy at 298.15 K (kcal/mol): -1584.462107527
Atomization free energy at 298.15 K (kcal/mol): -1464.84445942