Molecule SMILES: CC1C(O)C23CC(C2)N13
Rotational constants A, B, C (GHz): 2.73183, 1.62418, 1.35477
Dipole moment mu (Debye): 1.206
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1035.2704
Zero-point vibrational energy (Hartree): 0.170501
Internal energy at 0 K (Hartree): -403.005808
Internal energy at 298.15 K (Hartree): -402.997656
Enthalpy at 298.15 K (Hartree): -402.996712
Free energy at 298.15 K (Hartree): -403.038005
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1836.6943701491
Atomization energy at 298.15 K (kcal/mol): -1849.354364224
Atomization enthalpy at 298.15 K (kcal/mol): -1860.616268247
Atomization free energy at 298.15 K (kcal/mol): -1700.64979144