Molecule SMILES: C1C2CC3(COC3)N12
Rotational constants A, B, C (GHz): 4.77069, 1.7015, 1.57737
Dipole moment mu (Debye): 2.6014
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 852.0272
Zero-point vibrational energy (Hartree): 0.143062
Internal energy at 0 K (Hartree): -363.787682
Internal energy at 298.15 K (Hartree): -363.780887
Enthalpy at 298.15 K (Hartree): -363.779943
Free energy at 298.15 K (Hartree): -363.818902
Heat capacity at 298.15 K (cal/mol K): 26.033
Atomization energy at 0 K (kcal/mol): -1604.0090128771
Atomization energy at 298.15 K (kcal/mol): -1614.8542509241
Atomization enthalpy at 298.15 K (kcal/mol): -1624.337794441
Atomization free energy at 298.15 K (kcal/mol): -1489.849438052