Molecule SMILES: OC12CN3CC(OC1)C23
Rotational constants A, B, C (GHz): 2.7542, 1.9597, 1.46151
Dipole moment mu (Debye): 1.4981
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 921.2008
Zero-point vibrational energy (Hartree): 0.149008
Internal energy at 0 K (Hartree): -439.031647
Internal energy at 298.15 K (Hartree): -439.024427
Enthalpy at 298.15 K (Hartree): -439.023483
Free energy at 298.15 K (Hartree): -439.063113
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1716.5753423511
Atomization energy at 298.15 K (kcal/mol): -1728.0424418171
Atomization enthalpy at 298.15 K (kcal/mol): -1738.11835383
Atomization free energy at 298.15 K (kcal/mol): -1593.186992663