Molecule SMILES: CC12OC3C1C2C3=NO
Rotational constants A, B, C (GHz): 4.65331, 1.13856, 1.07125
Dipole moment mu (Debye): 2.2228
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1141.2159
Zero-point vibrational energy (Hartree): 0.122581
Internal energy at 0 K (Hartree): -437.769638
Internal energy at 298.15 K (Hartree): -437.761778
Enthalpy at 298.15 K (Hartree): -437.760833
Free energy at 298.15 K (Hartree): -437.801801
Heat capacity at 298.15 K (cal/mol K): 30.386
Atomization energy at 0 K (kcal/mol): -1552.5049566841
Atomization energy at 298.15 K (kcal/mol): -1561.7933449021
Atomization enthalpy at 298.15 K (kcal/mol): -1570.682637396
Atomization free energy at 298.15 K (kcal/mol): -1442.9249425411