Molecule SMILES: CC12CC(O)(CO)C1N2
Rotational constants A, B, C (GHz): 3.42503, 1.10252, 1.0383
Dipole moment mu (Debye): 2.5429
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1244.8921
Zero-point vibrational energy (Hartree): 0.169614
Internal energy at 0 K (Hartree): -440.239781
Internal energy at 298.15 K (Hartree): -440.230492
Enthalpy at 298.15 K (Hartree): -440.229547
Free energy at 298.15 K (Hartree): -440.273341
Heat capacity at 298.15 K (cal/mol K): 35.752
Atomization energy at 0 K (kcal/mol): -1846.8386806431
Atomization energy at 298.15 K (kcal/mol): -1858.7845694761
Atomization enthalpy at 298.15 K (kcal/mol): -1870.0458459901
Atomization free energy at 298.15 K (kcal/mol): -1711.393373029