Molecule SMILES: N=C1OC2CCC1OC2
Rotational constants A, B, C (GHz): 2.53716, 1.74075, 1.7148
Dipole moment mu (Debye): 3.508
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 924.5773
Zero-point vibrational energy (Hartree): 0.15144
Internal energy at 0 K (Hartree): -439.109341
Internal energy at 298.15 K (Hartree): -439.102372
Enthalpy at 298.15 K (Hartree): -439.101428
Free energy at 298.15 K (Hartree): -439.14068
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1765.329026597
Atomization energy at 298.15 K (kcal/mol): -1776.953630822
Atomization enthalpy at 298.15 K (kcal/mol): -1787.029542835
Atomization free energy at 298.15 K (kcal/mol): -1641.860983266