Molecule SMILES: COC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 4.00231, 1.47046, 1.34437
Dipole moment mu (Debye): 1.3253
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 992.9906
Zero-point vibrational energy (Hartree): 0.14861
Internal energy at 0 K (Hartree): -401.870118
Internal energy at 298.15 K (Hartree): -401.862977
Enthalpy at 298.15 K (Hartree): -401.862033
Free energy at 298.15 K (Hartree): -401.90163
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1751.8902938531
Atomization energy at 298.15 K (kcal/mol): -1763.4075940391
Atomization enthalpy at 298.15 K (kcal/mol): -1773.483506052
Atomization free energy at 298.15 K (kcal/mol): -1628.786833251