Molecule SMILES: C1C2(COC2)OC=N1
Rotational constants A, B, C (GHz): 5.11582, 1.63686, 1.52924
Dipole moment mu (Debye): 0.2397
Isotropic polarizability alpha (Bohr^3): 60.49
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 837.8065
Zero-point vibrational energy (Hartree): 0.120165
Internal energy at 0 K (Hartree): -399.786514
Internal energy at 298.15 K (Hartree): -399.779873
Enthalpy at 298.15 K (Hartree): -399.778929
Free energy at 298.15 K (Hartree): -399.818009
Heat capacity at 298.15 K (cal/mol K): 24.215
Atomization energy at 0 K (kcal/mol): -1466.9428495161
Atomization energy at 298.15 K (kcal/mol): -1476.106990952
Atomization enthalpy at 298.15 K (kcal/mol): -1484.404542459
Atomization free energy at 298.15 K (kcal/mol): -1366.070777766