Molecule SMILES: COCC(C)OCC#N
Rotational constants A, B, C (GHz): 1.72988, 1.32449, 0.93674
Dipole moment mu (Debye): 2.9907
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1353.8781
Zero-point vibrational energy (Hartree): 0.168148
Internal energy at 0 K (Hartree): -440.274822
Internal energy at 298.15 K (Hartree): -440.264139
Enthalpy at 298.15 K (Hartree): -440.263195
Free energy at 298.15 K (Hartree): -440.312071
Heat capacity at 298.15 K (cal/mol K): 36.713
Atomization energy at 0 K (kcal/mol): -1868.827223512
Atomization energy at 298.15 K (kcal/mol): -1879.8983647991
Atomization enthalpy at 298.15 K (kcal/mol): -1891.160268822
Atomization free energy at 298.15 K (kcal/mol): -1735.696796599