Molecule SMILES: O=CN1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.54476, 1.21631, 1.02107
Dipole moment mu (Debye): 3.8548
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1197.0718
Zero-point vibrational energy (Hartree): 0.174097
Internal energy at 0 K (Hartree): -403.174377
Internal energy at 298.15 K (Hartree): -403.166493
Enthalpy at 298.15 K (Hartree): -403.165549
Free energy at 298.15 K (Hartree): -403.207135
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1942.47293477
Atomization energy at 298.15 K (kcal/mol): -1955.3011012571
Atomization enthalpy at 298.15 K (kcal/mol): -1966.56300528
Atomization free energy at 298.15 K (kcal/mol): -1806.78038861