Molecule SMILES: CC(CC1CO1)=NO
Rotational constants A, B, C (GHz): 4.59144, 1.06393, 0.99145
Dipole moment mu (Debye): 1.9976
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1204.5242
Zero-point vibrational energy (Hartree): 0.13956
Internal energy at 0 K (Hartree): -400.936401
Internal energy at 298.15 K (Hartree): -400.927445
Enthalpy at 298.15 K (Hartree): -400.926501
Free energy at 298.15 K (Hartree): -400.971353
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1560.6556710851
Atomization energy at 298.15 K (kcal/mol): -1570.144234674
Atomization enthalpy at 298.15 K (kcal/mol): -1579.627778191
Atomization free energy at 298.15 K (kcal/mol): -1448.5819361761