Molecule SMILES: O=CC1NC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.34062, 1.55999, 1.12998
Dipole moment mu (Debye): 4.6107
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1068.1696
Zero-point vibrational energy (Hartree): 0.111871
Internal energy at 0 K (Hartree): -453.931704
Internal energy at 298.15 K (Hartree): -453.923563
Enthalpy at 298.15 K (Hartree): -453.922619
Free energy at 298.15 K (Hartree): -453.964883
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1505.5986589341
Atomization energy at 298.15 K (kcal/mol): -1513.8215368701
Atomization enthalpy at 298.15 K (kcal/mol): -1522.118460868
Atomization free energy at 298.15 K (kcal/mol): -1403.033567902