Molecule SMILES: c1cocc1CN2CC2
Rotational constants A, B, C (GHz): 3.75038, 1.07749, 1.04313
Dipole moment mu (Debye): 0.9267
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1208.0339
Zero-point vibrational energy (Hartree): 0.149079
Internal energy at 0 K (Hartree): -401.934744
Internal energy at 298.15 K (Hartree): -401.926898
Enthalpy at 298.15 K (Hartree): -401.925954
Free energy at 298.15 K (Hartree): -401.967964
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1792.4436904871
Atomization energy at 298.15 K (kcal/mol): -1803.5185968281
Atomization enthalpy at 298.15 K (kcal/mol): -1813.594508841
Atomization free energy at 298.15 K (kcal/mol): -1670.412015257