Molecule SMILES: C1NC23C4CC2OC13C4
Rotational constants A, B, C (GHz): 3.00723, 1.93233, 1.81985
Dipole moment mu (Debye): 2.3593
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 858.3043
Zero-point vibrational energy (Hartree): 0.149648
Internal energy at 0 K (Hartree): -401.832586
Internal energy at 298.15 K (Hartree): -401.826102
Enthalpy at 298.15 K (Hartree): -401.825158
Free energy at 298.15 K (Hartree): -401.862864
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1728.338626065
Atomization energy at 298.15 K (kcal/mol): -1740.2681996641
Atomization enthalpy at 298.15 K (kcal/mol): -1750.344111677
Atomization free energy at 298.15 K (kcal/mol): -1604.460819357