Molecule SMILES: N=C1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.7883, 2.21729, 2.00395
Dipole moment mu (Debye): 2.6548
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 728.648
Zero-point vibrational energy (Hartree): 0.122278
Internal energy at 0 K (Hartree): -399.822038
Internal energy at 298.15 K (Hartree): -399.816225
Enthalpy at 298.15 K (Hartree): -399.815281
Free energy at 298.15 K (Hartree): -399.851878
Heat capacity at 298.15 K (cal/mol K): 23.298
Atomization energy at 0 K (kcal/mol): -1489.2344792321
Atomization energy at 298.15 K (kcal/mol): -1498.91819812
Atomization enthalpy at 298.15 K (kcal/mol): -1507.215749627
Atomization free energy at 298.15 K (kcal/mol): -1387.323880087