Molecule SMILES: NC1=CC(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.72396, 1.57107, 1.14004
Dipole moment mu (Debye): 5.7335
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1050.4922
Zero-point vibrational energy (Hartree): 0.124783
Internal energy at 0 K (Hartree): -437.906327
Internal energy at 298.15 K (Hartree): -437.898355
Enthalpy at 298.15 K (Hartree): -437.897411
Free energy at 298.15 K (Hartree): -437.93836
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1638.278534385
Atomization energy at 298.15 K (kcal/mol): -1647.496641595
Atomization enthalpy at 298.15 K (kcal/mol): -1656.386561598
Atomization free energy at 298.15 K (kcal/mol): -1528.616944072