Molecule SMILES: CC12C3OC1C3OC2=N
Rotational constants A, B, C (GHz): 2.91695, 1.94277, 1.34508
Dipole moment mu (Debye): 1.1159
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 926.6685
Zero-point vibrational energy (Hartree): 0.124625
Internal energy at 0 K (Hartree): -437.833201
Internal energy at 298.15 K (Hartree): -437.826224
Enthalpy at 298.15 K (Hartree): -437.82528
Free energy at 298.15 K (Hartree): -437.864329
Heat capacity at 298.15 K (cal/mol K): 27.913
Atomization energy at 0 K (kcal/mol): -1592.391311251
Atomization energy at 298.15 K (kcal/mol): -1602.2337899161
Atomization enthalpy at 298.15 K (kcal/mol): -1611.123709919
Atomization free energy at 298.15 K (kcal/mol): -1482.161825293