Molecule SMILES: OCC12CCC1(CO)N2
Rotational constants A, B, C (GHz): 2.91942, 1.08394, 0.91297
Dipole moment mu (Debye): 0.7472
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1323.4764
Zero-point vibrational energy (Hartree): 0.170477
Internal energy at 0 K (Hartree): -440.227944
Internal energy at 298.15 K (Hartree): -440.218504
Enthalpy at 298.15 K (Hartree): -440.21756
Free energy at 298.15 K (Hartree): -440.26241
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -1839.4108566101
Atomization energy at 298.15 K (kcal/mol): -1851.2619915841
Atomization enthalpy at 298.15 K (kcal/mol): -1862.523895607
Atomization free energy at 298.15 K (kcal/mol): -1704.53407215