Molecule SMILES: O=C1CN2C3CC1CC23
Rotational constants A, B, C (GHz): 2.96537, 1.76701, 1.57171
Dipole moment mu (Debye): 2.7034
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 912.4602
Zero-point vibrational energy (Hartree): 0.151033
Internal energy at 0 K (Hartree): -401.967743
Internal energy at 298.15 K (Hartree): -401.961137
Enthalpy at 298.15 K (Hartree): -401.960193
Free energy at 298.15 K (Hartree): -401.998641
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1813.150859978
Atomization energy at 298.15 K (kcal/mol): -1825.003877479
Atomization enthalpy at 298.15 K (kcal/mol): -1835.079789492
Atomization free energy at 298.15 K (kcal/mol): -1689.6621088501