Molecule SMILES: O=C1CCC2C3CN2C13
Rotational constants A, B, C (GHz): 3.015, 1.72239, 1.287
Dipole moment mu (Debye): 3.6528
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 992.2544
Zero-point vibrational energy (Hartree): 0.150494
Internal energy at 0 K (Hartree): -401.902053
Internal energy at 298.15 K (Hartree): -401.895282
Enthalpy at 298.15 K (Hartree): -401.894338
Free energy at 298.15 K (Hartree): -401.933276
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1771.9297937681
Atomization energy at 298.15 K (kcal/mol): -1783.6792722841
Atomization enthalpy at 298.15 K (kcal/mol): -1793.755184297
Atomization free energy at 298.15 K (kcal/mol): -1648.6449830651