Molecule SMILES: CCOC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 6.50562, 0.85571, 0.76349
Dipole moment mu (Debye): 3.7404
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1445.8059
Zero-point vibrational energy (Hartree): 0.111621
Internal energy at 0 K (Hartree): -491.069334
Internal energy at 298.15 K (Hartree): -491.061042
Enthalpy at 298.15 K (Hartree): -491.060098
Free energy at 298.15 K (Hartree): -491.103113
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1455.2868698411
Atomization energy at 298.15 K (kcal/mol): -1463.414366409
Atomization enthalpy at 298.15 K (kcal/mol): -1471.711290407
Atomization free energy at 298.15 K (kcal/mol): -1352.8422605371