Molecule SMILES: CC1C2C3OC2C2C3N12
Rotational constants A, B, C (GHz): 3.45921, 1.80924, 1.6145
Dipole moment mu (Debye): 1.272
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 887.4292
Zero-point vibrational energy (Hartree): 0.150599
Internal energy at 0 K (Hartree): -401.904579
Internal energy at 298.15 K (Hartree): -401.898309
Enthalpy at 298.15 K (Hartree): -401.897365
Free energy at 298.15 K (Hartree): -401.934933
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1773.5148815021
Atomization energy at 298.15 K (kcal/mol): -1785.578742027
Atomization enthalpy at 298.15 K (kcal/mol): -1795.65465404
Atomization free energy at 298.15 K (kcal/mol): -1649.684765478