Molecule SMILES: CCCC12OC3C1NC23
Rotational constants A, B, C (GHz): 3.86001, 1.02435, 0.93647
Dipole moment mu (Debye): 0.9405
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1340.661
Zero-point vibrational energy (Hartree): 0.170197
Internal energy at 0 K (Hartree): -403.039843
Internal energy at 298.15 K (Hartree): -403.031444
Enthalpy at 298.15 K (Hartree): -403.0305
Free energy at 298.15 K (Hartree): -403.07344
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1858.0516389641
Atomization energy at 298.15 K (kcal/mol): -1870.5566383161
Atomization enthalpy at 298.15 K (kcal/mol): -1881.818542339
Atomization free energy at 298.15 K (kcal/mol): -1722.885572855