Molecule SMILES: CCc1nc(no1)O
Rotational constants A, B, C (GHz): 6.01195, 1.30876, 1.16105
Dipole moment mu (Debye): 3.3799
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1013.229
Zero-point vibrational energy (Hartree): 0.107586
Internal energy at 0 K (Hartree): -415.874988
Internal energy at 298.15 K (Hartree): -415.867585
Enthalpy at 298.15 K (Hartree): -415.866641
Free energy at 298.15 K (Hartree): -415.907852
Heat capacity at 298.15 K (cal/mol K): 26.26
Atomization energy at 0 K (kcal/mol): -1373.856909438
Atomization energy at 298.15 K (kcal/mol): -1381.653708763
Atomization enthalpy at 298.15 K (kcal/mol): -1389.358264265
Atomization free energy at 298.15 K (kcal/mol): -1280.221271476