Molecule SMILES: CCC(=NO)C(C)(C)O
Rotational constants A, B, C (GHz): 2.12423, 1.263, 0.99495
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1327.9723
Zero-point vibrational energy (Hartree): 0.189992
Internal energy at 0 K (Hartree): -441.453544
Internal energy at 298.15 K (Hartree): -441.442344
Enthalpy at 298.15 K (Hartree): -441.4414
Free energy at 298.15 K (Hartree): -441.489232
Heat capacity at 298.15 K (cal/mol K): 41.602
Atomization energy at 0 K (kcal/mol): -1980.6342670961
Atomization energy at 298.15 K (kcal/mol): -1993.158091718
Atomization enthalpy at 298.15 K (kcal/mol): -2005.605987751
Atomization free energy at 298.15 K (kcal/mol): -1833.153336862