Molecule SMILES: CC1C2C3N2CC13O
Rotational constants A, B, C (GHz): 2.73663, 2.5846, 1.85826
Dipole moment mu (Debye): 2.3406
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 789.1946
Zero-point vibrational energy (Hartree): 0.141547
Internal energy at 0 K (Hartree): -363.791494
Internal energy at 298.15 K (Hartree): -363.78396
Enthalpy at 298.15 K (Hartree): -363.783016
Free energy at 298.15 K (Hartree): -363.823989
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1606.401077185
Atomization energy at 298.15 K (kcal/mol): -1616.782586081
Atomization enthalpy at 298.15 K (kcal/mol): -1626.266129598
Atomization free energy at 298.15 K (kcal/mol): -1493.041576335