Molecule SMILES: O=C1CNC2CC2C1=O
Rotational constants A, B, C (GHz): 2.4592, 1.76714, 1.22876
Dipole moment mu (Debye): 4.4975
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1005.8415
Zero-point vibrational energy (Hartree): 0.125511
Internal energy at 0 K (Hartree): -437.889822
Internal energy at 298.15 K (Hartree): -437.882323
Enthalpy at 298.15 K (Hartree): -437.881379
Free energy at 298.15 K (Hartree): -437.922102
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1627.92149834
Atomization energy at 298.15 K (kcal/mol): -1637.4364173071
Atomization enthalpy at 298.15 K (kcal/mol): -1646.32633731
Atomization free energy at 298.15 K (kcal/mol): -1518.41490275