Molecule SMILES: N=C1OC2CC11NCC21
Rotational constants A, B, C (GHz): 2.49551, 2.1463, 1.5855
Dipole moment mu (Debye): 4.0094
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 888.7225
Zero-point vibrational energy (Hartree): 0.138425
Internal energy at 0 K (Hartree): -417.890602
Internal energy at 298.15 K (Hartree): -417.884072
Enthalpy at 298.15 K (Hartree): -417.883128
Free energy at 298.15 K (Hartree): -417.921173
Heat capacity at 298.15 K (cal/mol K): 27.462
Atomization energy at 0 K (kcal/mol): -1616.140016865
Atomization energy at 298.15 K (kcal/mol): -1627.151544797
Atomization enthalpy at 298.15 K (kcal/mol): -1636.634460805
Atomization free energy at 298.15 K (kcal/mol): -1498.823444261