Molecule SMILES: CN=C1CN(C(=O)O1)C
Rotational constants A, B, C (GHz): 3.64751, 1.14637, 0.88675
Dipole moment mu (Debye): 3.1383
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1293.5742
Zero-point vibrational energy (Hartree): 0.135622
Internal energy at 0 K (Hartree): -455.20587
Internal energy at 298.15 K (Hartree): -455.196673
Enthalpy at 298.15 K (Hartree): -455.195729
Free energy at 298.15 K (Hartree): -455.240664
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1677.297671514
Atomization energy at 298.15 K (kcal/mol): -1686.635005434
Atomization enthalpy at 298.15 K (kcal/mol): -1696.117921442
Atomization free energy at 298.15 K (kcal/mol): -1562.375045745