Molecule SMILES: CCC(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.72029, 1.66554, 1.30734
Dipole moment mu (Debye): 2.7371
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 999.0411
Zero-point vibrational energy (Hartree): 0.14033
Internal energy at 0 K (Hartree): -401.01201
Internal energy at 298.15 K (Hartree): -401.002843
Enthalpy at 298.15 K (Hartree): -401.001899
Free energy at 298.15 K (Hartree): -401.045564
Heat capacity at 298.15 K (cal/mol K): 33.013
Atomization energy at 0 K (kcal/mol): -1608.100999066
Atomization energy at 298.15 K (kcal/mol): -1617.457158256
Atomization enthalpy at 298.15 K (kcal/mol): -1626.940701773
Atomization free energy at 298.15 K (kcal/mol): -1495.150006575