Molecule SMILES: CCC(O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.25036, 1.18142, 1.03151
Dipole moment mu (Debye): 3.2239
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1300.8125
Zero-point vibrational energy (Hartree): 0.169374
Internal energy at 0 K (Hartree): -403.156721
Internal energy at 298.15 K (Hartree): -403.146735
Enthalpy at 298.15 K (Hartree): -403.145791
Free energy at 298.15 K (Hartree): -403.191757
Heat capacity at 298.15 K (cal/mol K): 36.49
Atomization energy at 0 K (kcal/mol): -1931.3936358661
Atomization energy at 298.15 K (kcal/mol): -1942.902778435
Atomization enthalpy at 298.15 K (kcal/mol): -1954.164682458
Atomization free energy at 298.15 K (kcal/mol): -1797.130555208