Molecule SMILES: CC1N2C3CC2(C3)C1=O
Rotational constants A, B, C (GHz): 2.70759, 1.67539, 1.30464
Dipole moment mu (Debye): 2.6667
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1020.8127
Zero-point vibrational energy (Hartree): 0.146874
Internal energy at 0 K (Hartree): -401.825223
Internal energy at 298.15 K (Hartree): -401.817504
Enthalpy at 298.15 K (Hartree): -401.81656
Free energy at 298.15 K (Hartree): -401.857263
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1723.718277298
Atomization energy at 298.15 K (kcal/mol): -1734.872877282
Atomization enthalpy at 298.15 K (kcal/mol): -1744.948789295
Atomization free energy at 298.15 K (kcal/mol): -1600.946141448