Molecule SMILES: CC1C2OC(=O)NC12C
Rotational constants A, B, C (GHz): 2.4444, 1.58534, 1.27971
Dipole moment mu (Debye): 4.9399
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1063.3448
Zero-point vibrational energy (Hartree): 0.147477
Internal energy at 0 K (Hartree): -439.127785
Internal energy at 298.15 K (Hartree): -439.119193
Enthalpy at 298.15 K (Hartree): -439.118249
Free energy at 298.15 K (Hartree): -439.160795
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1776.9028025931
Atomization energy at 298.15 K (kcal/mol): -1787.508959711
Atomization enthalpy at 298.15 K (kcal/mol): -1797.584871724
Atomization free energy at 298.15 K (kcal/mol): -1654.483326801