Molecule SMILES: N=C1OC2CC1N1CC21
Rotational constants A, B, C (GHz): 3.43429, 1.68717, 1.54037
Dipole moment mu (Debye): 3.9014
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 905.2131
Zero-point vibrational energy (Hartree): 0.139954
Internal energy at 0 K (Hartree): -417.987794
Internal energy at 298.15 K (Hartree): -417.981604
Enthalpy at 298.15 K (Hartree): -417.98066
Free energy at 298.15 K (Hartree): -418.018101
Heat capacity at 298.15 K (cal/mol K): 26.302
Atomization energy at 0 K (kcal/mol): -1677.128871593
Atomization energy at 298.15 K (kcal/mol): -1688.353752585
Atomization enthalpy at 298.15 K (kcal/mol): -1697.836668593
Atomization free energy at 298.15 K (kcal/mol): -1559.646636613