Molecule SMILES: CN1C2C3C(O)C3C12
Rotational constants A, B, C (GHz): 3.01672, 2.45774, 1.70632
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 805.315
Zero-point vibrational energy (Hartree): 0.140955
Internal energy at 0 K (Hartree): -363.741205
Internal energy at 298.15 K (Hartree): -363.733575
Enthalpy at 298.15 K (Hartree): -363.732631
Free energy at 298.15 K (Hartree): -363.773139
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1574.844277084
Atomization energy at 298.15 K (kcal/mol): -1585.165545116
Atomization enthalpy at 298.15 K (kcal/mol): -1594.649088633
Atomization free energy at 298.15 K (kcal/mol): -1461.132743685