Molecule SMILES: CCc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.89344, 1.31519, 1.1197
Dipole moment mu (Debye): 4.4891
Isotropic polarizability alpha (Bohr^3): 55.76
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1005.425
Zero-point vibrational energy (Hartree): 0.094931
Internal energy at 0 K (Hartree): -435.765496
Internal energy at 298.15 K (Hartree): -435.758384
Enthalpy at 298.15 K (Hartree): -435.75744
Free energy at 298.15 K (Hartree): -435.797454
Heat capacity at 298.15 K (cal/mol K): 24.977
Atomization energy at 0 K (kcal/mol): -1317.420632505
Atomization energy at 298.15 K (kcal/mol): -1324.511484205
Atomization enthalpy at 298.15 K (kcal/mol): -1331.623043702
Atomization free energy at 298.15 K (kcal/mol): -1229.954035522