Molecule SMILES: N=C1OC23COC2CC13
Rotational constants A, B, C (GHz): 3.93951, 1.45693, 1.21618
Dipole moment mu (Debye): 1.0633
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 999.4645
Zero-point vibrational energy (Hartree): 0.125313
Internal energy at 0 K (Hartree): -437.831915
Internal energy at 298.15 K (Hartree): -437.825075
Enthalpy at 298.15 K (Hartree): -437.824131
Free energy at 298.15 K (Hartree): -437.863164
Heat capacity at 298.15 K (cal/mol K): 27.081
Atomization energy at 0 K (kcal/mol): -1591.584334677
Atomization energy at 298.15 K (kcal/mol): -1601.512782075
Atomization enthalpy at 298.15 K (kcal/mol): -1610.402702078
Atomization free energy at 298.15 K (kcal/mol): -1481.430777308