Molecule SMILES: CC12CC(O)CCC1N2
Rotational constants A, B, C (GHz): 2.53643, 1.39132, 1.03961
Dipole moment mu (Debye): 2.4129
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1224.4683
Zero-point vibrational energy (Hartree): 0.195827
Internal energy at 0 K (Hartree): -404.345732
Internal energy at 298.15 K (Hartree): -404.336975
Enthalpy at 298.15 K (Hartree): -404.336031
Free energy at 298.15 K (Hartree): -404.378572
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -2049.6571195511
Atomization energy at 298.15 K (kcal/mol): -2063.714576169
Atomization enthalpy at 298.15 K (kcal/mol): -2076.162472202
Atomization free energy at 298.15 K (kcal/mol): -1900.645067357