Molecule SMILES: c1cnn2c1OCC2=O
Rotational constants A, B, C (GHz): 3.2527, 1.84517, 1.18618
Dipole moment mu (Debye): 3.4922
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 937.8208
Zero-point vibrational energy (Hartree): 0.092154
Internal energy at 0 K (Hartree): -452.782186
Internal energy at 298.15 K (Hartree): -452.775888
Enthalpy at 298.15 K (Hartree): -452.774944
Free energy at 298.15 K (Hartree): -452.813076
Heat capacity at 298.15 K (cal/mol K): 23.965
Atomization energy at 0 K (kcal/mol): -1412.1173881861
Atomization energy at 298.15 K (kcal/mol): -1419.719659721
Atomization enthalpy at 298.15 K (kcal/mol): -1426.830591709
Atomization free energy at 298.15 K (kcal/mol): -1321.4868908251