Molecule SMILES: CCC1(C#N)C(C)C1O
Rotational constants A, B, C (GHz): 1.94643, 1.38441, 1.11688
Dipole moment mu (Debye): 4.7389
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1232.3646
Zero-point vibrational energy (Hartree): 0.168908
Internal energy at 0 K (Hartree): -403.154964
Internal energy at 298.15 K (Hartree): -403.144624
Enthalpy at 298.15 K (Hartree): -403.143679
Free energy at 298.15 K (Hartree): -403.190107
Heat capacity at 298.15 K (cal/mol K): 37.299
Atomization energy at 0 K (kcal/mol): -1930.291102553
Atomization energy at 298.15 K (kcal/mol): -1941.5781069361
Atomization enthalpy at 298.15 K (kcal/mol): -1952.83938345
Atomization free energy at 298.15 K (kcal/mol): -1796.095165358