Molecule SMILES: N=C1OCCC=C1C#N
Rotational constants A, B, C (GHz): 2.91542, 1.45581, 1.00113
Dipole moment mu (Debye): 6.6316
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1120.0967
Zero-point vibrational energy (Hartree): 0.114521
Internal energy at 0 K (Hartree): -416.843335
Internal energy at 298.15 K (Hartree): -416.835708
Enthalpy at 298.15 K (Hartree): -416.834764
Free energy at 298.15 K (Hartree): -416.875707
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1586.8221688761
Atomization energy at 298.15 K (kcal/mol): -1595.368213947
Atomization enthalpy at 298.15 K (kcal/mol): -1603.665137945
Atomization free energy at 298.15 K (kcal/mol): -1484.006701753