Molecule SMILES: CC1(C)CC(=NO)C1O
Rotational constants A, B, C (GHz): 2.55798, 1.17692, 1.00116
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1279.0999
Zero-point vibrational energy (Hartree): 0.167782
Internal energy at 0 K (Hartree): -440.237072
Internal energy at 298.15 K (Hartree): -440.226968
Enthalpy at 298.15 K (Hartree): -440.226023
Free energy at 298.15 K (Hartree): -440.271647
Heat capacity at 298.15 K (cal/mol K): 37.697
Atomization energy at 0 K (kcal/mol): -1845.1387587621
Atomization energy at 298.15 K (kcal/mol): -1856.5732277601
Atomization enthalpy at 298.15 K (kcal/mol): -1867.834504274
Atomization free energy at 298.15 K (kcal/mol): -1710.330372783