Molecule SMILES: N=C1OC(=O)CN2CC12
Rotational constants A, B, C (GHz): 2.44164, 1.87488, 1.22649
Dipole moment mu (Debye): 1.8095
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 983.1203
Zero-point vibrational energy (Hartree): 0.114032
Internal energy at 0 K (Hartree): -453.960023
Internal energy at 298.15 K (Hartree): -453.952864
Enthalpy at 298.15 K (Hartree): -453.95192
Free energy at 298.15 K (Hartree): -453.991903
Heat capacity at 298.15 K (cal/mol K): 27.346
Atomization energy at 0 K (kcal/mol): -1523.369086305
Atomization energy at 298.15 K (kcal/mol): -1532.208178079
Atomization enthalpy at 298.15 K (kcal/mol): -1540.505102077
Atomization free energy at 298.15 K (kcal/mol): -1419.988861082