Molecule SMILES: N=COC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.85956, 1.00959, 0.80198
Dipole moment mu (Debye): 1.6102
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1412.2594
Zero-point vibrational energy (Hartree): 0.135389
Internal energy at 0 K (Hartree): -455.144418
Internal energy at 298.15 K (Hartree): -455.135314
Enthalpy at 298.15 K (Hartree): -455.13437
Free energy at 298.15 K (Hartree): -455.179977
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1638.735988446
Atomization energy at 298.15 K (kcal/mol): -1648.131680703
Atomization enthalpy at 298.15 K (kcal/mol): -1657.614596711
Atomization free energy at 298.15 K (kcal/mol): -1524.293407062