Molecule SMILES: N=C1OC2CC3CC2C13
Rotational constants A, B, C (GHz): 3.42075, 1.68492, 1.51378
Dipole moment mu (Debye): 3.1861
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 924.5335
Zero-point vibrational energy (Hartree): 0.152317
Internal energy at 0 K (Hartree): -401.958799
Internal energy at 298.15 K (Hartree): -401.952676
Enthalpy at 298.15 K (Hartree): -401.951732
Free energy at 298.15 K (Hartree): -401.989086
Heat capacity at 298.15 K (cal/mol K): 26.274
Atomization energy at 0 K (kcal/mol): -1807.538419482
Atomization energy at 298.15 K (kcal/mol): -1819.69452383
Atomization enthalpy at 298.15 K (kcal/mol): -1829.770435843
Atomization free energy at 298.15 K (kcal/mol): -1683.666260355