Molecule SMILES: COc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 7.26346, 1.36487, 1.1574
Dipole moment mu (Debye): 5.3829
Isotropic polarizability alpha (Bohr^3): 52.55
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 950.4039
Zero-point vibrational energy (Hartree): 0.08407
Internal energy at 0 K (Hartree): -451.810975
Internal energy at 298.15 K (Hartree): -451.803944
Enthalpy at 298.15 K (Hartree): -451.802999
Free energy at 298.15 K (Hartree): -451.842504
Heat capacity at 298.15 K (cal/mol K): 24.689
Atomization energy at 0 K (kcal/mol): -1197.354942972
Atomization energy at 298.15 K (kcal/mol): -1203.607442648
Atomization enthalpy at 298.15 K (kcal/mol): -1210.125378631
Atomization free energy at 298.15 K (kcal/mol): -1115.996518595