Molecule SMILES: C1CC23OC4CC2NC134
Rotational constants A, B, C (GHz): 3.11696, 2.09722, 1.75974
Dipole moment mu (Debye): 1.3725
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 841.95
Zero-point vibrational energy (Hartree): 0.150383
Internal energy at 0 K (Hartree): -401.832405
Internal energy at 298.15 K (Hartree): -401.826243
Enthalpy at 298.15 K (Hartree): -401.825299
Free energy at 298.15 K (Hartree): -401.862393
Heat capacity at 298.15 K (cal/mol K): 27.006
Atomization energy at 0 K (kcal/mol): -1728.2250469361
Atomization energy at 298.15 K (kcal/mol): -1740.356678433
Atomization enthalpy at 298.15 K (kcal/mol): -1750.432590446
Atomization free energy at 298.15 K (kcal/mol): -1604.165262618