Molecule SMILES: C1C2(N1CC=O)COC2
Rotational constants A, B, C (GHz): 4.78847, 0.79646, 0.7568
Dipole moment mu (Debye): 1.4449
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1488.3202
Zero-point vibrational energy (Hartree): 0.145317
Internal energy at 0 K (Hartree): -439.027022
Internal energy at 298.15 K (Hartree): -439.018111
Enthalpy at 298.15 K (Hartree): -439.017167
Free energy at 298.15 K (Hartree): -439.061996
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1713.673113226
Atomization energy at 298.15 K (kcal/mol): -1724.079094973
Atomization enthalpy at 298.15 K (kcal/mol): -1734.155006986
Atomization free energy at 298.15 K (kcal/mol): -1592.4860651101