Molecule SMILES: CCC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.6705, 1.48335, 1.19735
Dipole moment mu (Debye): 3.0451
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1109.2219
Zero-point vibrational energy (Hartree): 0.163679
Internal energy at 0 K (Hartree): -365.089448
Internal energy at 298.15 K (Hartree): -365.079822
Enthalpy at 298.15 K (Hartree): -365.078877
Free energy at 298.15 K (Hartree): -365.123724
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1793.027273857
Atomization energy at 298.15 K (kcal/mol): -1803.873139413
Atomization enthalpy at 298.15 K (kcal/mol): -1814.542047431
Atomization free energy at 298.15 K (kcal/mol): -1667.414404764