Molecule SMILES: O=C1OC=NC2CCC12
Rotational constants A, B, C (GHz): 2.73181, 1.80067, 1.24849
Dipole moment mu (Debye): 2.5591
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 980.3079
Zero-point vibrational energy (Hartree): 0.126557
Internal energy at 0 K (Hartree): -437.919081
Internal energy at 298.15 K (Hartree): -437.912063
Enthalpy at 298.15 K (Hartree): -437.911118
Free energy at 298.15 K (Hartree): -437.950883
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1646.281784171
Atomization energy at 298.15 K (kcal/mol): -1656.098534967
Atomization enthalpy at 298.15 K (kcal/mol): -1664.987827461
Atomization free energy at 298.15 K (kcal/mol): -1536.475239279