Molecule SMILES: OCC1CC2(CO)NC12
Rotational constants A, B, C (GHz): 4.95451, 0.8478, 0.79309
Dipole moment mu (Debye): 3.7712
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1460.6181
Zero-point vibrational energy (Hartree): 0.170528
Internal energy at 0 K (Hartree): -440.225201
Internal energy at 298.15 K (Hartree): -440.215726
Enthalpy at 298.15 K (Hartree): -440.214782
Free energy at 298.15 K (Hartree): -440.259654
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -1837.6895994231
Atomization energy at 298.15 K (kcal/mol): -1849.5187715821
Atomization enthalpy at 298.15 K (kcal/mol): -1860.780675605
Atomization free energy at 298.15 K (kcal/mol): -1702.804657346