Molecule SMILES: CCc1c(ocn1)C
Rotational constants A, B, C (GHz): 3.18452, 1.79309, 1.23872
Dipole moment mu (Debye): 1.742
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1000.3508
Zero-point vibrational energy (Hartree): 0.142485
Internal energy at 0 K (Hartree): -363.913102
Internal energy at 298.15 K (Hartree): -363.905032
Enthalpy at 298.15 K (Hartree): -363.904087
Free energy at 298.15 K (Hartree): -363.946061
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1682.711191657
Atomization energy at 298.15 K (kcal/mol): -1692.7563557291
Atomization enthalpy at 298.15 K (kcal/mol): -1702.239271737
Atomization free energy at 298.15 K (kcal/mol): -1569.642854983