Molecule SMILES: CC1OC2(CO)CNC12
Rotational constants A, B, C (GHz): 2.82888, 1.34529, 1.08966
Dipole moment mu (Debye): 2.5305
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1176.571
Zero-point vibrational energy (Hartree): 0.170829
Internal energy at 0 K (Hartree): -440.23643
Internal energy at 298.15 K (Hartree): -440.227588
Enthalpy at 298.15 K (Hartree): -440.226644
Free energy at 298.15 K (Hartree): -440.270015
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1844.7358979841
Atomization energy at 298.15 K (kcal/mol): -1856.9622833401
Atomization enthalpy at 298.15 K (kcal/mol): -1868.224187363
Atomization free energy at 298.15 K (kcal/mol): -1709.306278095