Molecule SMILES: CCc1c(ocn1)CC
Rotational constants A, B, C (GHz): 2.35991, 1.27613, 0.90199
Dipole moment mu (Debye): 1.7519
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1359.8614
Zero-point vibrational energy (Hartree): 0.171181
Internal energy at 0 K (Hartree): -403.201118
Internal energy at 298.15 K (Hartree): -403.191785
Enthalpy at 298.15 K (Hartree): -403.190841
Free energy at 298.15 K (Hartree): -403.236089
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1959.2531529391
Atomization energy at 298.15 K (kcal/mol): -1971.1720588851
Atomization enthalpy at 298.15 K (kcal/mol): -1982.433962908
Atomization free energy at 298.15 K (kcal/mol): -1824.9492841961