Molecule SMILES: CC1OC23CC4C2NC134
Rotational constants A, B, C (GHz): 3.09848, 1.77087, 1.54965
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 928.221
Zero-point vibrational energy (Hartree): 0.147748
Internal energy at 0 K (Hartree): -401.769079
Internal energy at 298.15 K (Hartree): -401.762037
Enthalpy at 298.15 K (Hartree): -401.761092
Free energy at 298.15 K (Hartree): -401.800037
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1688.487412002
Atomization energy at 298.15 K (kcal/mol): -1700.0668355791
Atomization enthalpy at 298.15 K (kcal/mol): -1710.142120083
Atomization free energy at 298.15 K (kcal/mol): -1565.036311414