Molecule SMILES: O=CN1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.57195, 1.29934, 1.22039
Dipole moment mu (Debye): 3.7958
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1062.8373
Zero-point vibrational energy (Hartree): 0.150639
Internal energy at 0 K (Hartree): -439.114695
Internal energy at 298.15 K (Hartree): -439.107518
Enthalpy at 298.15 K (Hartree): -439.106574
Free energy at 298.15 K (Hartree): -439.146941
Heat capacity at 298.15 K (cal/mol K): 27.926
Atomization energy at 0 K (kcal/mol): -1768.688709783
Atomization energy at 298.15 K (kcal/mol): -1780.182792136
Atomization enthalpy at 298.15 K (kcal/mol): -1790.258704149
Atomization free energy at 298.15 K (kcal/mol): -1645.789817115