Molecule SMILES: N=C1OC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.9953, 1.94585, 1.54848
Dipole moment mu (Debye): 2.8994
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 872.0171
Zero-point vibrational energy (Hartree): 0.127379
Internal energy at 0 K (Hartree): -437.879217
Internal energy at 298.15 K (Hartree): -437.872934
Enthalpy at 298.15 K (Hartree): -437.87199
Free energy at 298.15 K (Hartree): -437.9099
Heat capacity at 298.15 K (cal/mol K): 25.573
Atomization energy at 0 K (kcal/mol): -1621.266765395
Atomization energy at 298.15 K (kcal/mol): -1631.544735306
Atomization enthalpy at 298.15 K (kcal/mol): -1640.434655309
Atomization free energy at 298.15 K (kcal/mol): -1510.758037932