Molecule SMILES: CN1C2CC3C(O)C3C12
Rotational constants A, B, C (GHz): 2.37209, 1.79994, 1.42595
Dipole moment mu (Debye): 2.4405
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1008.9033
Zero-point vibrational energy (Hartree): 0.171739
Internal energy at 0 K (Hartree): -403.083772
Internal energy at 298.15 K (Hartree): -403.075534
Enthalpy at 298.15 K (Hartree): -403.07459
Free energy at 298.15 K (Hartree): -403.116338
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1885.617481825
Atomization energy at 298.15 K (kcal/mol): -1898.2235101261
Atomization enthalpy at 298.15 K (kcal/mol): -1909.485414149
Atomization free energy at 298.15 K (kcal/mol): -1749.804453937