Molecule SMILES: CC1N=C2OC3CC1C23
Rotational constants A, B, C (GHz): 3.39775, 1.68936, 1.44312
Dipole moment mu (Debye): 3.562
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 947.0051
Zero-point vibrational energy (Hartree): 0.14893
Internal energy at 0 K (Hartree): -401.886158
Internal energy at 298.15 K (Hartree): -401.879273
Enthalpy at 298.15 K (Hartree): -401.878329
Free energy at 298.15 K (Hartree): -401.917064
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1761.955538213
Atomization energy at 298.15 K (kcal/mol): -1773.633480703
Atomization enthalpy at 298.15 K (kcal/mol): -1783.709392716
Atomization free energy at 298.15 K (kcal/mol): -1638.471807157