Molecule SMILES: NC(=O)C12CC1C(=O)O2
Rotational constants A, B, C (GHz): 3.48416, 1.29559, 1.06418
Dipole moment mu (Debye): 1.4101
Isotropic polarizability alpha (Bohr^3): 63.0
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1077.0996
Zero-point vibrational energy (Hartree): 0.100368
Internal energy at 0 K (Hartree): -473.854737
Internal energy at 298.15 K (Hartree): -473.846837
Enthalpy at 298.15 K (Hartree): -473.845893
Free energy at 298.15 K (Hartree): -473.887534
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1469.5721122261
Atomization energy at 298.15 K (kcal/mol): -1477.057667087
Atomization enthalpy at 298.15 K (kcal/mol): -1484.76159508
Atomization free energy at 298.15 K (kcal/mol): -1373.5048768891