Molecule SMILES: CC12C3C4OC1C4CN23
Rotational constants A, B, C (GHz): 2.71344, 2.20004, 1.68474
Dipole moment mu (Debye): 0.9955
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 869.443
Zero-point vibrational energy (Hartree): 0.150295
Internal energy at 0 K (Hartree): -401.90832
Internal energy at 298.15 K (Hartree): -401.90189
Enthalpy at 298.15 K (Hartree): -401.900945
Free energy at 298.15 K (Hartree): -401.938765
Heat capacity at 298.15 K (cal/mol K): 27.065
Atomization energy at 0 K (kcal/mol): -1775.8623926711
Atomization energy at 298.15 K (kcal/mol): -1787.825851756
Atomization enthalpy at 298.15 K (kcal/mol): -1797.90113626
Atomization free energy at 298.15 K (kcal/mol): -1652.089379966