Molecule SMILES: O=C1CC=CC1N1CC1
Rotational constants A, B, C (GHz): 3.0189, 1.40375, 1.01271
Dipole moment mu (Debye): 2.3872
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1167.4217
Zero-point vibrational energy (Hartree): 0.147484
Internal energy at 0 K (Hartree): -401.937946
Internal energy at 298.15 K (Hartree): -401.929859
Enthalpy at 298.15 K (Hartree): -401.928915
Free energy at 298.15 K (Hartree): -401.971466
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1794.4529743051
Atomization energy at 298.15 K (kcal/mol): -1805.3766509771
Atomization enthalpy at 298.15 K (kcal/mol): -1815.45256299
Atomization free energy at 298.15 K (kcal/mol): -1672.6095517751