Molecule SMILES: N=C1OC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.47414, 1.7754, 1.18034
Dipole moment mu (Debye): 5.3162
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1009.3221
Zero-point vibrational energy (Hartree): 0.11402
Internal energy at 0 K (Hartree): -416.81745
Internal energy at 298.15 K (Hartree): -416.810108
Enthalpy at 298.15 K (Hartree): -416.809164
Free energy at 298.15 K (Hartree): -416.849719
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1570.579098411
Atomization energy at 298.15 K (kcal/mol): -1579.303983547
Atomization enthalpy at 298.15 K (kcal/mol): -1587.600907545
Atomization free energy at 298.15 K (kcal/mol): -1467.698997861