Molecule SMILES: CC12NCC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.40555, 1.50638, 1.34372
Dipole moment mu (Debye): 2.5496
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1053.292
Zero-point vibrational energy (Hartree): 0.147466
Internal energy at 0 K (Hartree): -439.083632
Internal energy at 298.15 K (Hartree): -439.075196
Enthalpy at 298.15 K (Hartree): -439.074252
Free energy at 298.15 K (Hartree): -439.116307
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1749.1963977161
Atomization energy at 298.15 K (kcal/mol): -1759.900446238
Atomization enthalpy at 298.15 K (kcal/mol): -1769.976358251
Atomization free energy at 298.15 K (kcal/mol): -1626.566706409