Molecule SMILES: CCC12NC1C1COC21
Rotational constants A, B, C (GHz): 3.27269, 1.33594, 1.16517
Dipole moment mu (Debye): 2.9449
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1141.9972
Zero-point vibrational energy (Hartree): 0.17149
Internal energy at 0 K (Hartree): -403.07158
Internal energy at 298.15 K (Hartree): -403.063495
Enthalpy at 298.15 K (Hartree): -403.062551
Free energy at 298.15 K (Hartree): -403.104292
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1877.966892097
Atomization energy at 298.15 K (kcal/mol): -1890.668929275
Atomization enthalpy at 298.15 K (kcal/mol): -1901.930833298
Atomization free energy at 298.15 K (kcal/mol): -1742.245480523