Molecule SMILES: COc1c(=O)cnon1
Rotational constants A, B, C (GHz): 2.727, 1.61108, 1.01928
Dipole moment mu (Debye): 1.6814
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1074.2075
Zero-point vibrational energy (Hartree): 0.087943
Internal energy at 0 K (Hartree): -489.815499
Internal energy at 298.15 K (Hartree): -489.807853
Enthalpy at 298.15 K (Hartree): -489.806909
Free energy at 298.15 K (Hartree): -489.847999
Heat capacity at 298.15 K (cal/mol K): 27.456
Atomization energy at 0 K (kcal/mol): -1296.34574274
Atomization energy at 298.15 K (kcal/mol): -1303.101504634
Atomization enthalpy at 298.15 K (kcal/mol): -1310.2124366221
Atomization free energy at 298.15 K (kcal/mol): -1206.469511197