Molecule SMILES: OC1C2C3C1CN23
Rotational constants A, B, C (GHz): 6.06193, 2.72982, 2.41288
Dipole moment mu (Debye): 2.4533
Isotropic polarizability alpha (Bohr^3): 55.93
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 584.0148
Zero-point vibrational energy (Hartree): 0.11481
Internal energy at 0 K (Hartree): -324.492974
Internal energy at 298.15 K (Hartree): -324.487496
Enthalpy at 298.15 K (Hartree): -324.486552
Free energy at 298.15 K (Hartree): -324.521858
Heat capacity at 298.15 K (cal/mol K): 21.745
Atomization energy at 0 K (kcal/mol): -1323.267761367
Atomization energy at 298.15 K (kcal/mol): -1332.273143026
Atomization enthalpy at 298.15 K (kcal/mol): -1339.978326037
Atomization free energy at 298.15 K (kcal/mol): -1230.140405695