Molecule SMILES: CC12CC3C(CO)C1N23
Rotational constants A, B, C (GHz): 3.24876, 1.17484, 1.0847
Dipole moment mu (Debye): 2.8289
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1212.1559
Zero-point vibrational energy (Hartree): 0.17122
Internal energy at 0 K (Hartree): -403.088596
Internal energy at 298.15 K (Hartree): -403.080062
Enthalpy at 298.15 K (Hartree): -403.079118
Free energy at 298.15 K (Hartree): -403.121819
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1888.6445852411
Atomization energy at 298.15 K (kcal/mol): -1901.0648708781
Atomization enthalpy at 298.15 K (kcal/mol): -1912.326774901
Atomization free energy at 298.15 K (kcal/mol): -1753.2438307661