Molecule SMILES: CC1C(O)C(=N)NC1=O
Rotational constants A, B, C (GHz): 2.41996, 1.61522, 1.08827
Dipole moment mu (Debye): 1.7443
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1094.4027
Zero-point vibrational energy (Hartree): 0.136945
Internal energy at 0 K (Hartree): -455.204186
Internal energy at 298.15 K (Hartree): -455.195717
Enthalpy at 298.15 K (Hartree): -455.194773
Free energy at 298.15 K (Hartree): -455.237348
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1676.240946358
Atomization energy at 298.15 K (kcal/mol): -1686.03510683
Atomization enthalpy at 298.15 K (kcal/mol): -1695.518022838
Atomization free energy at 298.15 K (kcal/mol): -1560.2942259011