Molecule SMILES: C1CC23NC2COC3O1
Rotational constants A, B, C (GHz): 2.77265, 1.90972, 1.41533
Dipole moment mu (Debye): 1.5399
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 941.4831
Zero-point vibrational energy (Hartree): 0.150952
Internal energy at 0 K (Hartree): -439.070065
Internal energy at 298.15 K (Hartree): -439.0631
Enthalpy at 298.15 K (Hartree): -439.062156
Free energy at 298.15 K (Hartree): -439.10151
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1740.682983113
Atomization energy at 298.15 K (kcal/mol): -1752.3100973741
Atomization enthalpy at 298.15 K (kcal/mol): -1762.386009387
Atomization free energy at 298.15 K (kcal/mol): -1617.2814557361