Molecule SMILES: OC1C2COCC1N2
Rotational constants A, B, C (GHz): 2.82986, 2.32228, 2.16962
Dipole moment mu (Debye): 3.4818
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 755.7439
Zero-point vibrational energy (Hartree): 0.144532
Internal energy at 0 K (Hartree): -400.958417
Internal energy at 298.15 K (Hartree): -400.951502
Enthalpy at 298.15 K (Hartree): -400.950558
Free energy at 298.15 K (Hartree): -400.989456
Heat capacity at 298.15 K (cal/mol K): 26.644
Atomization energy at 0 K (kcal/mol): -1574.4709092291
Atomization energy at 298.15 K (kcal/mol): -1585.240218687
Atomization enthalpy at 298.15 K (kcal/mol): -1594.723762204
Atomization free energy at 298.15 K (kcal/mol): -1459.9417316031