Molecule SMILES: N=COC(=O)N1CCC1
Rotational constants A, B, C (GHz): 4.14399, 0.93702, 0.77543
Dipole moment mu (Debye): 2.7995
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1434.4271
Zero-point vibrational energy (Hartree): 0.136096
Internal energy at 0 K (Hartree): -455.169678
Internal energy at 298.15 K (Hartree): -455.160575
Enthalpy at 298.15 K (Hartree): -455.159631
Free energy at 298.15 K (Hartree): -455.206572
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1654.586865786
Atomization energy at 298.15 K (kcal/mol): -1663.983185552
Atomization enthalpy at 298.15 K (kcal/mol): -1673.46610156
Atomization free energy at 298.15 K (kcal/mol): -1540.982008917