Molecule SMILES: CC(=NO)C1(CCC1)O
Rotational constants A, B, C (GHz): 2.43906, 1.27608, 1.05433
Dipole moment mu (Debye): 1.5414
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1231.9186
Zero-point vibrational energy (Hartree): 0.168192
Internal energy at 0 K (Hartree): -440.234834
Internal energy at 298.15 K (Hartree): -440.224855
Enthalpy at 298.15 K (Hartree): -440.223911
Free energy at 298.15 K (Hartree): -440.270056
Heat capacity at 298.15 K (cal/mol K): 36.937
Atomization energy at 0 K (kcal/mol): -1843.73439362
Atomization energy at 298.15 K (kcal/mol): -1855.247301243
Atomization enthalpy at 298.15 K (kcal/mol): -1866.509205266
Atomization free energy at 298.15 K (kcal/mol): -1709.332005964