Molecule SMILES: CC1(C)C(O)CC1=NO
Rotational constants A, B, C (GHz): 2.44939, 1.22247, 1.00132
Dipole moment mu (Debye): 1.4635
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1265.9205
Zero-point vibrational energy (Hartree): 0.167565
Internal energy at 0 K (Hartree): -440.236196
Internal energy at 298.15 K (Hartree): -440.22599
Enthalpy at 298.15 K (Hartree): -440.225046
Free energy at 298.15 K (Hartree): -440.270883
Heat capacity at 298.15 K (cal/mol K): 37.933
Atomization energy at 0 K (kcal/mol): -1844.5890608781
Atomization energy at 298.15 K (kcal/mol): -1855.9595239581
Atomization enthalpy at 298.15 K (kcal/mol): -1867.2214279811
Atomization free energy at 298.15 K (kcal/mol): -1709.8509559071