Molecule SMILES: O=C1C2CN2C2COC12
Rotational constants A, B, C (GHz): 2.66061, 1.97394, 1.40538
Dipole moment mu (Debye): 2.7282
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 915.3549
Zero-point vibrational energy (Hartree): 0.126066
Internal energy at 0 K (Hartree): -437.845577
Internal energy at 298.15 K (Hartree): -437.838887
Enthalpy at 298.15 K (Hartree): -437.837943
Free energy at 298.15 K (Hartree): -437.876673
Heat capacity at 298.15 K (cal/mol K): 26.469
Atomization energy at 0 K (kcal/mol): -1600.157362635
Atomization energy at 298.15 K (kcal/mol): -1610.179936383
Atomization enthalpy at 298.15 K (kcal/mol): -1619.069856386
Atomization free energy at 298.15 K (kcal/mol): -1489.907796389