Molecule SMILES: CC12CC3CC1(CO)N23
Rotational constants A, B, C (GHz): 2.66262, 1.59239, 1.17483
Dipole moment mu (Debye): 2.2311
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1102.0905
Zero-point vibrational energy (Hartree): 0.171455
Internal energy at 0 K (Hartree): -403.096746
Internal energy at 298.15 K (Hartree): -403.088358
Enthalpy at 298.15 K (Hartree): -403.087413
Free energy at 298.15 K (Hartree): -403.129541
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1893.7587835911
Atomization energy at 298.15 K (kcal/mol): -1906.2706855421
Atomization enthalpy at 298.15 K (kcal/mol): -1917.531962056
Atomization free energy at 298.15 K (kcal/mol): -1758.0894552641