Molecule SMILES: CC1C2N=C3OCC3C12
Rotational constants A, B, C (GHz): 2.9093, 1.6216, 1.53586
Dipole moment mu (Debye): 3.4229
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 957.3223
Zero-point vibrational energy (Hartree): 0.149544
Internal energy at 0 K (Hartree): -401.90427
Internal energy at 298.15 K (Hartree): -401.897053
Enthalpy at 298.15 K (Hartree): -401.896109
Free energy at 298.15 K (Hartree): -401.935674
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1773.320981221
Atomization energy at 298.15 K (kcal/mol): -1784.7905907231
Atomization enthalpy at 298.15 K (kcal/mol): -1794.866502736
Atomization free energy at 298.15 K (kcal/mol): -1650.149749647