Molecule SMILES: OC1CC23CNC12CO3
Rotational constants A, B, C (GHz): 2.70047, 1.72807, 1.54144
Dipole moment mu (Debye): 2.0111
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 938.8856
Zero-point vibrational energy (Hartree): 0.148509
Internal energy at 0 K (Hartree): -438.983992
Internal energy at 298.15 K (Hartree): -438.976672
Enthalpy at 298.15 K (Hartree): -438.975728
Free energy at 298.15 K (Hartree): -439.015405
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1686.671400956
Atomization energy at 298.15 K (kcal/mol): -1698.075749522
Atomization enthalpy at 298.15 K (kcal/mol): -1708.151661535
Atomization free energy at 298.15 K (kcal/mol): -1563.2497932911