Molecule SMILES: OCCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.38848, 0.96143, 0.92052
Dipole moment mu (Debye): 2.9579
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1324.8904
Zero-point vibrational energy (Hartree): 0.17152
Internal energy at 0 K (Hartree): -403.08627
Internal energy at 298.15 K (Hartree): -403.077884
Enthalpy at 298.15 K (Hartree): -403.07694
Free energy at 298.15 K (Hartree): -403.11982
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1887.1849993071
Atomization energy at 298.15 K (kcal/mol): -1899.6981562761
Atomization enthalpy at 298.15 K (kcal/mol): -1910.960060299
Atomization free energy at 298.15 K (kcal/mol): -1751.9894402751