Molecule SMILES: O=C1CCOC2CC2N1
Rotational constants A, B, C (GHz): 2.68913, 1.64898, 1.18752
Dipole moment mu (Debye): 3.6261
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1047.7136
Zero-point vibrational energy (Hartree): 0.150016
Internal energy at 0 K (Hartree): -439.101155
Internal energy at 298.15 K (Hartree): -439.093611
Enthalpy at 298.15 K (Hartree): -439.092667
Free energy at 298.15 K (Hartree): -439.13313
Heat capacity at 298.15 K (cal/mol K): 29.787
Atomization energy at 0 K (kcal/mol): -1760.1922379231
Atomization energy at 298.15 K (kcal/mol): -1771.456024473
Atomization enthalpy at 298.15 K (kcal/mol): -1781.531936486
Atomization free energy at 298.15 K (kcal/mol): -1637.123290316