Molecule SMILES: CC12CC(C1O2)N1CC1
Rotational constants A, B, C (GHz): 4.2344, 0.98945, 0.93289
Dipole moment mu (Debye): 1.4443
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1339.7085
Zero-point vibrational energy (Hartree): 0.169764
Internal energy at 0 K (Hartree): -403.080779
Internal energy at 298.15 K (Hartree): -403.072206
Enthalpy at 298.15 K (Hartree): -403.071261
Free energy at 298.15 K (Hartree): -403.114192
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1883.7393473881
Atomization energy at 298.15 K (kcal/mol): -1896.1351601741
Atomization enthalpy at 298.15 K (kcal/mol): -1907.396436688
Atomization free energy at 298.15 K (kcal/mol): -1748.4578196231