Molecule SMILES: O=CC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.35417, 2.07149, 1.73804
Dipole moment mu (Debye): 4.5462
Isotropic polarizability alpha (Bohr^3): 58.57
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 765.7881
Zero-point vibrational energy (Hartree): 0.09533
Internal energy at 0 K (Hartree): -398.591446
Internal energy at 298.15 K (Hartree): -398.584707
Enthalpy at 298.15 K (Hartree): -398.583763
Free energy at 298.15 K (Hartree): -398.622752
Heat capacity at 298.15 K (cal/mol K): 24.498
Atomization energy at 0 K (kcal/mol): -1344.8785438181
Atomization energy at 298.15 K (kcal/mol): -1352.204083884
Atomization enthalpy at 298.15 K (kcal/mol): -1359.315643381
Atomization free energy at 298.15 K (kcal/mol): -1257.2588346391