Molecule SMILES: CC1C2N3CC3CC12O
Rotational constants A, B, C (GHz): 2.3476, 1.73676, 1.34382
Dipole moment mu (Debye): 2.7888
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1042.6393
Zero-point vibrational energy (Hartree): 0.171663
Internal energy at 0 K (Hartree): -403.096826
Internal energy at 298.15 K (Hartree): -403.088669
Enthalpy at 298.15 K (Hartree): -403.087725
Free energy at 298.15 K (Hartree): -403.128874
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1893.8089843111
Atomization energy at 298.15 K (kcal/mol): -1906.465840841
Atomization enthalpy at 298.15 K (kcal/mol): -1917.727744864
Atomization free energy at 298.15 K (kcal/mol): -1757.670906761