Molecule SMILES: OC1C2COC(=N)C1N2
Rotational constants A, B, C (GHz): 2.3743, 1.7279, 1.63313
Dipole moment mu (Debye): 2.9168
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 933.5896
Zero-point vibrational energy (Hartree): 0.138833
Internal energy at 0 K (Hartree): -455.123069
Internal energy at 298.15 K (Hartree): -455.115766
Enthalpy at 298.15 K (Hartree): -455.114822
Free energy at 298.15 K (Hartree): -455.154706
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1625.3392988051
Atomization energy at 298.15 K (kcal/mol): -1635.865134771
Atomization enthalpy at 298.15 K (kcal/mol): -1645.348050779
Atomization free energy at 298.15 K (kcal/mol): -1508.435627123