Molecule SMILES: N=C1NCC2COC1O2
Rotational constants A, B, C (GHz): 2.74117, 1.85921, 1.47019
Dipole moment mu (Debye): 4.5681
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 926.852
Zero-point vibrational energy (Hartree): 0.139919
Internal energy at 0 K (Hartree): -455.15358
Internal energy at 298.15 K (Hartree): -455.146644
Enthalpy at 298.15 K (Hartree): -455.1457
Free energy at 298.15 K (Hartree): -455.18489
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1644.485225904
Atomization energy at 298.15 K (kcal/mol): -1655.241357673
Atomization enthalpy at 298.15 K (kcal/mol): -1664.724273681
Atomization free energy at 298.15 K (kcal/mol): -1527.376358779