Molecule SMILES: CCC12OC3C1NC23C
Rotational constants A, B, C (GHz): 2.74167, 1.37224, 1.31748
Dipole moment mu (Debye): 1.038
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1119.8288
Zero-point vibrational energy (Hartree): 0.169401
Internal energy at 0 K (Hartree): -403.050945
Internal energy at 298.15 K (Hartree): -403.042218
Enthalpy at 298.15 K (Hartree): -403.041273
Free energy at 298.15 K (Hartree): -403.084181
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1865.0182438821
Atomization energy at 298.15 K (kcal/mol): -1877.317420282
Atomization enthalpy at 298.15 K (kcal/mol): -1888.578696796
Atomization free energy at 298.15 K (kcal/mol): -1729.625647024