Molecule SMILES: CCC1OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.32277, 1.3067, 1.1988
Dipole moment mu (Debye): 2.9456
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1135.1506
Zero-point vibrational energy (Hartree): 0.17161
Internal energy at 0 K (Hartree): -403.067951
Internal energy at 298.15 K (Hartree): -403.060012
Enthalpy at 298.15 K (Hartree): -403.059068
Free energy at 298.15 K (Hartree): -403.100436
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1875.6896619361
Atomization energy at 298.15 K (kcal/mol): -1888.483315428
Atomization enthalpy at 298.15 K (kcal/mol): -1899.745219451
Atomization free energy at 298.15 K (kcal/mol): -1739.825805819