Molecule SMILES: OCC1C2CC(=NO)C12
Rotational constants A, B, C (GHz): 2.57984, 1.18128, 0.96811
Dipole moment mu (Debye): 1.6721
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1253.4284
Zero-point vibrational energy (Hartree): 0.146904
Internal energy at 0 K (Hartree): -439.002237
Internal energy at 298.15 K (Hartree): -438.99347
Enthalpy at 298.15 K (Hartree): -438.992526
Free energy at 298.15 K (Hartree): -439.03616
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1698.1203026611
Atomization energy at 298.15 K (kcal/mol): -1708.616645704
Atomization enthalpy at 298.15 K (kcal/mol): -1718.692557717
Atomization free energy at 298.15 K (kcal/mol): -1576.2737425861