Molecule SMILES: N=C1OCC2COCC12
Rotational constants A, B, C (GHz): 2.71885, 1.69197, 1.1928
Dipole moment mu (Debye): 2.9364
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1033.8282
Zero-point vibrational energy (Hartree): 0.151194
Internal energy at 0 K (Hartree): -439.109118
Internal energy at 298.15 K (Hartree): -439.101814
Enthalpy at 298.15 K (Hartree): -439.10087
Free energy at 298.15 K (Hartree): -439.141513
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1765.1890920901
Atomization energy at 298.15 K (kcal/mol): -1776.6034808001
Atomization enthalpy at 298.15 K (kcal/mol): -1786.679392813
Atomization free energy at 298.15 K (kcal/mol): -1642.383698263