Molecule SMILES: O=C1CN2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.56641, 1.5516, 1.3919
Dipole moment mu (Debye): 2.4711
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 963.7309
Zero-point vibrational energy (Hartree): 0.150043
Internal energy at 0 K (Hartree): -401.9176
Internal energy at 298.15 K (Hartree): -401.911036
Enthalpy at 298.15 K (Hartree): -401.910092
Free energy at 298.15 K (Hartree): -401.94846
Heat capacity at 298.15 K (cal/mol K): 27.372
Atomization energy at 0 K (kcal/mol): -1781.685676191
Atomization energy at 298.15 K (kcal/mol): -1793.5650490701
Atomization enthalpy at 298.15 K (kcal/mol): -1803.640961083
Atomization free energy at 298.15 K (kcal/mol): -1658.173079721