Molecule SMILES: O=CCN1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.34898, 0.94486, 0.87674
Dipole moment mu (Debye): 3.3722
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1331.1075
Zero-point vibrational energy (Hartree): 0.145774
Internal energy at 0 K (Hartree): -401.847973
Internal energy at 298.15 K (Hartree): -401.839754
Enthalpy at 298.15 K (Hartree): -401.83881
Free energy at 298.15 K (Hartree): -401.882539
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1737.994107048
Atomization energy at 298.15 K (kcal/mol): -1748.8349525321
Atomization enthalpy at 298.15 K (kcal/mol): -1758.910864545
Atomization free energy at 298.15 K (kcal/mol): -1616.807058932