Molecule SMILES: CC1N2CC3C2C13O
Rotational constants A, B, C (GHz): 2.88101, 2.5777, 1.77007
Dipole moment mu (Debye): 2.195
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 795.2825
Zero-point vibrational energy (Hartree): 0.142323
Internal energy at 0 K (Hartree): -363.778186
Internal energy at 298.15 K (Hartree): -363.771124
Enthalpy at 298.15 K (Hartree): -363.77018
Free energy at 298.15 K (Hartree): -363.80893
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1598.050187413
Atomization energy at 298.15 K (kcal/mol): -1608.727880557
Atomization enthalpy at 298.15 K (kcal/mol): -1618.211424074
Atomization free energy at 298.15 K (kcal/mol): -1483.591918304