Molecule SMILES: O=CC1CN2C3CC3C12
Rotational constants A, B, C (GHz): 2.94275, 1.57806, 1.36974
Dipole moment mu (Debye): 1.8558
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 988.4173
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -401.8778
Internal energy at 298.15 K (Hartree): -401.870463
Enthalpy at 298.15 K (Hartree): -401.869519
Free energy at 298.15 K (Hartree): -401.909755
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1756.710817991
Atomization energy at 298.15 K (kcal/mol): -1768.105126413
Atomization enthalpy at 298.15 K (kcal/mol): -1778.181038426
Atomization free energy at 298.15 K (kcal/mol): -1633.8853438761