Molecule SMILES: N=C1OC2CCC2O1
Rotational constants A, B, C (GHz): 4.61686, 1.89299, 1.59513
Dipole moment mu (Debye): 4.3573
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 809.5745
Zero-point vibrational energy (Hartree): 0.120773
Internal energy at 0 K (Hartree): -399.810866
Internal energy at 298.15 K (Hartree): -399.804458
Enthalpy at 298.15 K (Hartree): -399.803514
Free energy at 298.15 K (Hartree): -399.842226
Heat capacity at 298.15 K (cal/mol K): 24.177
Atomization energy at 0 K (kcal/mol): -1482.223948684
Atomization energy at 298.15 K (kcal/mol): -1491.534299717
Atomization enthalpy at 298.15 K (kcal/mol): -1499.831851224
Atomization free energy at 298.15 K (kcal/mol): -1381.267163219