Molecule SMILES: CC1N2C3CC2(C)C13O
Rotational constants A, B, C (GHz): 2.39955, 1.56793, 1.47065
Dipole moment mu (Debye): 1.5156
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1056.3874
Zero-point vibrational energy (Hartree): 0.169405
Internal energy at 0 K (Hartree): -403.067444
Internal energy at 298.15 K (Hartree): -403.058657
Enthalpy at 298.15 K (Hartree): -403.057713
Free energy at 298.15 K (Hartree): -403.100071
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1875.3715148731
Atomization energy at 298.15 K (kcal/mol): -1887.633040733
Atomization enthalpy at 298.15 K (kcal/mol): -1898.894944756
Atomization free energy at 298.15 K (kcal/mol): -1739.5967650341