Molecule SMILES: CC1C2N3CCC3C12O
Rotational constants A, B, C (GHz): 2.33198, 1.71505, 1.36157
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1046.6882
Zero-point vibrational energy (Hartree): 0.171044
Internal energy at 0 K (Hartree): -403.061837
Internal energy at 298.15 K (Hartree): -403.053506
Enthalpy at 298.15 K (Hartree): -403.052561
Free energy at 298.15 K (Hartree): -403.094192
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1871.8530719101
Atomization energy at 298.15 K (kcal/mol): -1884.4007418741
Atomization enthalpy at 298.15 K (kcal/mol): -1895.662018388
Atomization free energy at 298.15 K (kcal/mol): -1735.9076396231