Molecule SMILES: Cc1coc(=O)nc1C
Rotational constants A, B, C (GHz): 3.0321, 1.42812, 0.98264
Dipole moment mu (Debye): 6.1877
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1160.666
Zero-point vibrational energy (Hartree): 0.123574
Internal energy at 0 K (Hartree): -437.954939
Internal energy at 298.15 K (Hartree): -437.946627
Enthalpy at 298.15 K (Hartree): -437.945683
Free energy at 298.15 K (Hartree): -437.988033
Heat capacity at 298.15 K (cal/mol K): 30.58
Atomization energy at 0 K (kcal/mol): -1668.7830018931
Atomization energy at 298.15 K (kcal/mol): -1677.787756043
Atomization enthalpy at 298.15 K (kcal/mol): -1686.677676046
Atomization free energy at 298.15 K (kcal/mol): -1559.787198629