Molecule SMILES: CC1CC(C)(O)C1=NO
Rotational constants A, B, C (GHz): 2.08289, 1.43613, 1.07203
Dipole moment mu (Debye): 0.8643
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1224.1538
Zero-point vibrational energy (Hartree): 0.167806
Internal energy at 0 K (Hartree): -440.238754
Internal energy at 298.15 K (Hartree): -440.228603
Enthalpy at 298.15 K (Hartree): -440.227659
Free energy at 298.15 K (Hartree): -440.273774
Heat capacity at 298.15 K (cal/mol K): 37.697
Atomization energy at 0 K (kcal/mol): -1846.1942289001
Atomization energy at 298.15 K (kcal/mol): -1857.5992049751
Atomization enthalpy at 298.15 K (kcal/mol): -1868.8611089981
Atomization free energy at 298.15 K (kcal/mol): -1711.6650844261