Molecule SMILES: CN1CC11C2CC1C2=O
Rotational constants A, B, C (GHz): 3.61595, 1.2897, 1.14863
Dipole moment mu (Debye): 2.6312
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1106.822
Zero-point vibrational energy (Hartree): 0.147133
Internal energy at 0 K (Hartree): -401.872056
Internal energy at 298.15 K (Hartree): -401.864166
Enthalpy at 298.15 K (Hartree): -401.863222
Free energy at 298.15 K (Hartree): -401.904284
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1753.106406295
Atomization energy at 298.15 K (kcal/mol): -1764.1537022401
Atomization enthalpy at 298.15 K (kcal/mol): -1774.229614253
Atomization free energy at 298.15 K (kcal/mol): -1630.4522421371