Molecule SMILES: c1c2c(no1)N=COC2
Rotational constants A, B, C (GHz): 3.9039, 1.63065, 1.15854
Dipole moment mu (Debye): 4.8063
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 949.0489
Zero-point vibrational energy (Hartree): 0.0923
Internal energy at 0 K (Hartree): -452.742212
Internal energy at 298.15 K (Hartree): -452.735884
Enthalpy at 298.15 K (Hartree): -452.73494
Free energy at 298.15 K (Hartree): -452.774013
Heat capacity at 298.15 K (cal/mol K): 23.506
Atomization energy at 0 K (kcal/mol): -1387.03334342
Atomization energy at 298.15 K (kcal/mol): -1394.616789685
Atomization enthalpy at 298.15 K (kcal/mol): -1401.727721673
Atomization free energy at 298.15 K (kcal/mol): -1296.974506758