Molecule SMILES: CC12C3CC(CC1O)N23
Rotational constants A, B, C (GHz): 2.21043, 2.04357, 1.52287
Dipole moment mu (Debye): 2.0255
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 977.4662
Zero-point vibrational energy (Hartree): 0.172425
Internal energy at 0 K (Hartree): -403.121299
Internal energy at 298.15 K (Hartree): -403.113424
Enthalpy at 298.15 K (Hartree): -403.112479
Free energy at 298.15 K (Hartree): -403.153066
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1909.1660120681
Atomization energy at 298.15 K (kcal/mol): -1921.9998261361
Atomization enthalpy at 298.15 K (kcal/mol): -1933.26110265
Atomization free energy at 298.15 K (kcal/mol): -1772.8516044891