Molecule SMILES: C1COCc2c1non2
Rotational constants A, B, C (GHz): 3.56806, 1.56297, 1.12948
Dipole moment mu (Debye): 3.4493
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1005.7425
Zero-point vibrational energy (Hartree): 0.115132
Internal energy at 0 K (Hartree): -453.90985
Internal energy at 298.15 K (Hartree): -453.903284
Enthalpy at 298.15 K (Hartree): -453.90234
Free energy at 298.15 K (Hartree): -453.940946
Heat capacity at 298.15 K (cal/mol K): 25.454
Atomization energy at 0 K (kcal/mol): -1491.885077248
Atomization energy at 298.15 K (kcal/mol): -1501.096281859
Atomization enthalpy at 298.15 K (kcal/mol): -1509.393205857
Atomization free energy at 298.15 K (kcal/mol): -1388.012884969