Molecule SMILES: C1OC1C12CC3CC1N23
Rotational constants A, B, C (GHz): 4.43389, 1.22343, 1.16233
Dipole moment mu (Debye): 2.9408
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1098.1436
Zero-point vibrational energy (Hartree): 0.148878
Internal energy at 0 K (Hartree): -401.863695
Internal energy at 298.15 K (Hartree): -401.856504
Enthalpy at 298.15 K (Hartree): -401.85556
Free energy at 298.15 K (Hartree): -401.895694
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1747.8598035461
Atomization energy at 298.15 K (kcal/mol): -1759.3457282821
Atomization enthalpy at 298.15 K (kcal/mol): -1769.421640295
Atomization free energy at 298.15 K (kcal/mol): -1625.061939827