Molecule SMILES: CC12C3OC1C(=NO)C23
Rotational constants A, B, C (GHz): 3.14771, 1.30391, 1.17475
Dipole moment mu (Debye): 2.5103
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1093.0436
Zero-point vibrational energy (Hartree): 0.122911
Internal energy at 0 K (Hartree): -437.766222
Internal energy at 298.15 K (Hartree): -437.75833
Enthalpy at 298.15 K (Hartree): -437.757386
Free energy at 298.15 K (Hartree): -437.798561
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1550.3613859401
Atomization energy at 298.15 K (kcal/mol): -1559.62969387
Atomization enthalpy at 298.15 K (kcal/mol): -1568.519613873
Atomization free energy at 298.15 K (kcal/mol): -1440.891813381