Molecule SMILES: O=CC1C2CN2C11CC1
Rotational constants A, B, C (GHz): 2.18237, 1.86024, 1.27533
Dipole moment mu (Debye): 1.808
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1032.3945
Zero-point vibrational energy (Hartree): 0.146635
Internal energy at 0 K (Hartree): -401.889833
Internal energy at 298.15 K (Hartree): -401.881738
Enthalpy at 298.15 K (Hartree): -401.880794
Free energy at 298.15 K (Hartree): -401.923188
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1764.2616337881
Atomization energy at 298.15 K (kcal/mol): -1775.1802903881
Atomization enthalpy at 298.15 K (kcal/mol): -1785.256202401
Atomization free energy at 298.15 K (kcal/mol): -1642.3146722731