Molecule SMILES: CC1CC(O)C1=NO
Rotational constants A, B, C (GHz): 2.80884, 1.84273, 1.23391
Dipole moment mu (Debye): 1.0848
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 991.9667
Zero-point vibrational energy (Hartree): 0.140452
Internal energy at 0 K (Hartree): -400.945283
Internal energy at 298.15 K (Hartree): -400.936742
Enthalpy at 298.15 K (Hartree): -400.935798
Free energy at 298.15 K (Hartree): -400.978167
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1566.2292060231
Atomization energy at 298.15 K (kcal/mol): -1575.978185847
Atomization enthalpy at 298.15 K (kcal/mol): -1585.461729364
Atomization free energy at 298.15 K (kcal/mol): -1452.857782502