Molecule SMILES: CC1(O)CC2(CO)NC12
Rotational constants A, B, C (GHz): 3.49522, 1.06794, 0.99298
Dipole moment mu (Debye): 0.9933
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1274.7483
Zero-point vibrational energy (Hartree): 0.169101
Internal energy at 0 K (Hartree): -440.234604
Internal energy at 298.15 K (Hartree): -440.224978
Enthalpy at 298.15 K (Hartree): -440.224034
Free energy at 298.15 K (Hartree): -440.268783
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -1843.5900665501
Atomization energy at 298.15 K (kcal/mol): -1855.3244848501
Atomization enthalpy at 298.15 K (kcal/mol): -1866.586388873
Atomization free energy at 298.15 K (kcal/mol): -1708.5331870071