Molecule SMILES: C1CC2C3N=COC23C1
Rotational constants A, B, C (GHz): 3.84798, 1.5225, 1.28319
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 999.5391
Zero-point vibrational energy (Hartree): 0.151311
Internal energy at 0 K (Hartree): -401.962188
Internal energy at 298.15 K (Hartree): -401.955559
Enthalpy at 298.15 K (Hartree): -401.954615
Free energy at 298.15 K (Hartree): -401.992933
Heat capacity at 298.15 K (cal/mol K): 27.247
Atomization energy at 0 K (kcal/mol): -1809.6650474831
Atomization energy at 298.15 K (kcal/mol): -1821.5036322771
Atomization enthalpy at 298.15 K (kcal/mol): -1831.57954429
Atomization free energy at 298.15 K (kcal/mol): -1686.080287478