Molecule SMILES: CN=C1OC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.19609, 1.41034, 1.04751
Dipole moment mu (Debye): 2.9541
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1109.2767
Zero-point vibrational energy (Hartree): 0.112884
Internal energy at 0 K (Hartree): -453.964451
Internal energy at 298.15 K (Hartree): -453.956731
Enthalpy at 298.15 K (Hartree): -453.955786
Free energy at 298.15 K (Hartree): -453.997139
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1526.147696157
Atomization energy at 298.15 K (kcal/mol): -1534.634755382
Atomization enthalpy at 298.15 K (kcal/mol): -1542.931051871
Atomization free energy at 298.15 K (kcal/mol): -1423.274498206