Molecule SMILES: N=C1OC2C3CC2C13
Rotational constants A, B, C (GHz): 5.45218, 1.96021, 1.73906
Dipole moment mu (Debye): 2.9511
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 759.6933
Zero-point vibrational energy (Hartree): 0.121889
Internal energy at 0 K (Hartree): -362.630724
Internal energy at 298.15 K (Hartree): -362.62523
Enthalpy at 298.15 K (Hartree): -362.624286
Free energy at 298.15 K (Hartree): -362.660129
Heat capacity at 298.15 K (cal/mol K): 22.705
Atomization energy at 0 K (kcal/mol): -1505.859075169
Atomization energy at 298.15 K (kcal/mol): -1515.743596937
Atomization enthalpy at 298.15 K (kcal/mol): -1524.041148444
Atomization free energy at 298.15 K (kcal/mol): -1403.931533281