Molecule SMILES: O=C1CCC2OC=NC12
Rotational constants A, B, C (GHz): 2.86134, 1.76197, 1.28553
Dipole moment mu (Debye): 3.5887
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 960.666
Zero-point vibrational energy (Hartree): 0.126649
Internal energy at 0 K (Hartree): -437.93038
Internal energy at 298.15 K (Hartree): -437.923425
Enthalpy at 298.15 K (Hartree): -437.922481
Free energy at 298.15 K (Hartree): -437.962247
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1653.3720083621
Atomization energy at 298.15 K (kcal/mol): -1663.2282922251
Atomization enthalpy at 298.15 K (kcal/mol): -1672.118212228
Atomization free energy at 298.15 K (kcal/mol): -1543.606251555