Molecule SMILES: COC1CC(=NO)C1O
Rotational constants A, B, C (GHz): 3.33396, 1.01646, 0.87405
Dipole moment mu (Debye): 1.5519
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1344.1295
Zero-point vibrational energy (Hartree): 0.145082
Internal energy at 0 K (Hartree): -476.14746
Internal energy at 298.15 K (Hartree): -476.137898
Enthalpy at 298.15 K (Hartree): -476.136954
Free energy at 298.15 K (Hartree): -476.182516
Heat capacity at 298.15 K (cal/mol K): 34.608
Atomization energy at 0 K (kcal/mol): -1652.5731894051
Atomization energy at 298.15 K (kcal/mol): -1662.570035284
Atomization enthalpy at 298.15 K (kcal/mol): -1672.645947297
Atomization free energy at 298.15 K (kcal/mol): -1531.181573355