Molecule SMILES: O=C1CN2CC3CC1C23
Rotational constants A, B, C (GHz): 2.96243, 1.82537, 1.4189
Dipole moment mu (Debye): 2.4647
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 938.7315
Zero-point vibrational energy (Hartree): 0.150289
Internal energy at 0 K (Hartree): -401.933593
Internal energy at 298.15 K (Hartree): -401.926905
Enthalpy at 298.15 K (Hartree): -401.925961
Free energy at 298.15 K (Hartree): -401.964787
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1791.721427628
Atomization energy at 298.15 K (kcal/mol): -1803.522989391
Atomization enthalpy at 298.15 K (kcal/mol): -1813.598901404
Atomization free energy at 298.15 K (kcal/mol): -1668.418419164