Molecule SMILES: OC1COC(=N)N2CC12
Rotational constants A, B, C (GHz): 2.38348, 1.91308, 1.44337
Dipole moment mu (Debye): 3.2995
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 946.5188
Zero-point vibrational energy (Hartree): 0.137634
Internal energy at 0 K (Hartree): -455.122326
Internal energy at 298.15 K (Hartree): -455.114693
Enthalpy at 298.15 K (Hartree): -455.113749
Free energy at 298.15 K (Hartree): -455.15439
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1624.873059618
Atomization energy at 298.15 K (kcal/mol): -1635.191817614
Atomization enthalpy at 298.15 K (kcal/mol): -1644.674733622
Atomization free energy at 298.15 K (kcal/mol): -1508.237334279