Molecule SMILES: CCC(=NO)C(C)CO
Rotational constants A, B, C (GHz): 1.6983, 1.19582, 0.89245
Dipole moment mu (Debye): 0.903
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1447.2291
Zero-point vibrational energy (Hartree): 0.191348
Internal energy at 0 K (Hartree): -441.444241
Internal energy at 298.15 K (Hartree): -441.432972
Enthalpy at 298.15 K (Hartree): -441.432028
Free energy at 298.15 K (Hartree): -441.481414
Heat capacity at 298.15 K (cal/mol K): 40.306
Atomization energy at 0 K (kcal/mol): -1974.796550869
Atomization energy at 298.15 K (kcal/mol): -1987.27707737
Atomization enthalpy at 298.15 K (kcal/mol): -1999.724973403
Atomization free energy at 298.15 K (kcal/mol): -1828.2474715