Molecule SMILES: CC1(O)C2N3CC2(C)C13
Rotational constants A, B, C (GHz): 2.77235, 1.71499, 1.23521
Dipole moment mu (Debye): 1.3686
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1064.4141
Zero-point vibrational energy (Hartree): 0.169313
Internal energy at 0 K (Hartree): -403.057452
Internal energy at 298.15 K (Hartree): -403.048915
Enthalpy at 298.15 K (Hartree): -403.047971
Free energy at 298.15 K (Hartree): -403.0897
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1869.101444945
Atomization energy at 298.15 K (kcal/mol): -1881.519848055
Atomization enthalpy at 298.15 K (kcal/mol): -1892.781752078
Atomization free energy at 298.15 K (kcal/mol): -1733.088869195