Molecule SMILES: NC(=O)C1OCC2CC12
Rotational constants A, B, C (GHz): 3.14848, 1.34104, 1.16921
Dipole moment mu (Debye): 3.2285
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1093.8687
Zero-point vibrational energy (Hartree): 0.149262
Internal energy at 0 K (Hartree): -439.113546
Internal energy at 298.15 K (Hartree): -439.105499
Enthalpy at 298.15 K (Hartree): -439.104555
Free energy at 298.15 K (Hartree): -439.146426
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1767.967701942
Atomization energy at 298.15 K (kcal/mol): -1778.915851465
Atomization enthalpy at 298.15 K (kcal/mol): -1788.991763478
Atomization free energy at 298.15 K (kcal/mol): -1645.46664998