Molecule SMILES: CCC1(CC(O)C1)C#N
Rotational constants A, B, C (GHz): 2.38339, 1.28455, 0.99608
Dipole moment mu (Debye): 4.0897
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1253.9598
Zero-point vibrational energy (Hartree): 0.169984
Internal energy at 0 K (Hartree): -403.157586
Internal energy at 298.15 K (Hartree): -403.148033
Enthalpy at 298.15 K (Hartree): -403.147088
Free energy at 298.15 K (Hartree): -403.191809
Heat capacity at 298.15 K (cal/mol K): 35.633
Atomization energy at 0 K (kcal/mol): -1931.936431151
Atomization energy at 298.15 K (kcal/mol): -1943.7172851171
Atomization enthalpy at 298.15 K (kcal/mol): -1954.978561631
Atomization free energy at 298.15 K (kcal/mol): -1797.163185676