Molecule SMILES: c1cnn2c1OC(=O)C2
Rotational constants A, B, C (GHz): 5.0933, 1.38277, 1.09506
Dipole moment mu (Debye): 0.957
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 998.5667
Zero-point vibrational energy (Hartree): 0.092115
Internal energy at 0 K (Hartree): -452.789981
Internal energy at 298.15 K (Hartree): -452.783676
Enthalpy at 298.15 K (Hartree): -452.782732
Free energy at 298.15 K (Hartree): -452.820952
Heat capacity at 298.15 K (cal/mol K): 23.96
Atomization energy at 0 K (kcal/mol): -1417.008820841
Atomization energy at 298.15 K (kcal/mol): -1424.606699813
Atomization enthalpy at 298.15 K (kcal/mol): -1431.717631801
Atomization free energy at 298.15 K (kcal/mol): -1326.429151709