Molecule SMILES: CN=C1CCNC(=O)O1
Rotational constants A, B, C (GHz): 2.66999, 1.39825, 0.96164
Dipole moment mu (Debye): 3.8282
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1204.3401
Zero-point vibrational energy (Hartree): 0.13697
Internal energy at 0 K (Hartree): -455.20383
Internal energy at 298.15 K (Hartree): -455.195163
Enthalpy at 298.15 K (Hartree): -455.194218
Free energy at 298.15 K (Hartree): -455.238119
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1676.017553154
Atomization energy at 298.15 K (kcal/mol): -1685.687466844
Atomization enthalpy at 298.15 K (kcal/mol): -1695.169755343
Atomization free energy at 298.15 K (kcal/mol): -1560.77803534