Molecule SMILES: O=C1CCN2C3CC2C13
Rotational constants A, B, C (GHz): 3.07682, 1.70452, 1.28596
Dipole moment mu (Debye): 2.0156
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 990.3259
Zero-point vibrational energy (Hartree): 0.149972
Internal energy at 0 K (Hartree): -401.903731
Internal energy at 298.15 K (Hartree): -401.896935
Enthalpy at 298.15 K (Hartree): -401.895991
Free energy at 298.15 K (Hartree): -401.934934
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1772.98275387
Atomization energy at 298.15 K (kcal/mol): -1784.716544661
Atomization enthalpy at 298.15 K (kcal/mol): -1794.792456674
Atomization free energy at 298.15 K (kcal/mol): -1649.6853929871