Molecule SMILES: N=C1OCC23CC12CC3
Rotational constants A, B, C (GHz): 2.78658, 1.78551, 1.42478
Dipole moment mu (Debye): 3.1403
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 963.9017
Zero-point vibrational energy (Hartree): 0.150222
Internal energy at 0 K (Hartree): -401.92674
Internal energy at 298.15 K (Hartree): -401.919628
Enthalpy at 298.15 K (Hartree): -401.918684
Free energy at 298.15 K (Hartree): -401.958068
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1787.421108451
Atomization energy at 298.15 K (kcal/mol): -1798.956606398
Atomization enthalpy at 298.15 K (kcal/mol): -1809.032518411
Atomization free energy at 298.15 K (kcal/mol): -1664.202186193