Molecule SMILES: O=C1CN2CCC1C2
Rotational constants A, B, C (GHz): 3.57182, 2.15089, 1.91368
Dipole moment mu (Debye): 2.2925
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 769.9213
Zero-point vibrational energy (Hartree): 0.145831
Internal energy at 0 K (Hartree): -363.879261
Internal energy at 298.15 K (Hartree): -363.873146
Enthalpy at 298.15 K (Hartree): -363.872201
Free energy at 298.15 K (Hartree): -363.909361
Heat capacity at 298.15 K (cal/mol K): 24.895
Atomization energy at 0 K (kcal/mol): -1661.475659588
Atomization energy at 298.15 K (kcal/mol): -1672.747603755
Atomization enthalpy at 298.15 K (kcal/mol): -1682.230519763
Atomization free energy at 298.15 K (kcal/mol): -1546.613274683