Molecule SMILES: CC12OC3C(C13)C2=NO
Rotational constants A, B, C (GHz): 2.95565, 1.63242, 1.26288
Dipole moment mu (Debye): 1.9316
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 994.5234
Zero-point vibrational energy (Hartree): 0.122493
Internal energy at 0 K (Hartree): -437.770152
Internal energy at 298.15 K (Hartree): -437.762346
Enthalpy at 298.15 K (Hartree): -437.761402
Free energy at 298.15 K (Hartree): -437.802128
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1552.8274963101
Atomization energy at 298.15 K (kcal/mol): -1562.149770014
Atomization enthalpy at 298.15 K (kcal/mol): -1571.039690017
Atomization free energy at 298.15 K (kcal/mol): -1443.130137984