Molecule SMILES: N=COC(=O)C1CCN1
Rotational constants A, B, C (GHz): 4.45089, 0.89762, 0.8137
Dipole moment mu (Debye): 1.202
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1407.4821
Zero-point vibrational energy (Hartree): 0.136128
Internal energy at 0 K (Hartree): -455.148516
Internal energy at 298.15 K (Hartree): -455.139702
Enthalpy at 298.15 K (Hartree): -455.138758
Free energy at 298.15 K (Hartree): -455.183408
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1641.307520328
Atomization energy at 298.15 K (kcal/mol): -1650.885190195
Atomization enthalpy at 298.15 K (kcal/mol): -1660.368106203
Atomization free energy at 298.15 K (kcal/mol): -1526.446390441