Molecule SMILES: N=C1CCCNC(=O)O1
Rotational constants A, B, C (GHz): 2.24508, 1.80387, 1.10988
Dipole moment mu (Debye): 4.4656
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1077.7427
Zero-point vibrational energy (Hartree): 0.138281
Internal energy at 0 K (Hartree): -455.198015
Internal energy at 298.15 K (Hartree): -455.190031
Enthalpy at 298.15 K (Hartree): -455.189087
Free energy at 298.15 K (Hartree): -455.231164
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1672.368588319
Atomization energy at 298.15 K (kcal/mol): -1682.467090656
Atomization enthalpy at 298.15 K (kcal/mol): -1691.950006664
Atomization free energy at 298.15 K (kcal/mol): -1556.413710245