Molecule SMILES: O=CN1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.61031, 1.258, 1.11434
Dipole moment mu (Debye): 4.0736
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1141.5306
Zero-point vibrational energy (Hartree): 0.174321
Internal energy at 0 K (Hartree): -403.173861
Internal energy at 298.15 K (Hartree): -403.166274
Enthalpy at 298.15 K (Hartree): -403.16533
Free energy at 298.15 K (Hartree): -403.206415
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1942.149140126
Atomization energy at 298.15 K (kcal/mol): -1955.163676786
Atomization enthalpy at 298.15 K (kcal/mol): -1966.425580809
Atomization free energy at 298.15 K (kcal/mol): -1806.32858213