Molecule SMILES: CC(C#N)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.40867, 1.29457, 1.13428
Dipole moment mu (Debye): 4.8436
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1195.2259
Zero-point vibrational energy (Hartree): 0.169846
Internal energy at 0 K (Hartree): -403.157251
Internal energy at 298.15 K (Hartree): -403.147727
Enthalpy at 298.15 K (Hartree): -403.146783
Free energy at 298.15 K (Hartree): -403.191376
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1931.726215636
Atomization energy at 298.15 K (kcal/mol): -1943.525267363
Atomization enthalpy at 298.15 K (kcal/mol): -1954.7871713861
Atomization free energy at 298.15 K (kcal/mol): -1796.891474279