Molecule SMILES: CC1(C)CCC(O1)C#N
Rotational constants A, B, C (GHz): 2.8277, 1.2802, 1.13083
Dipole moment mu (Debye): 4.1274
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1175.549
Zero-point vibrational energy (Hartree): 0.17036
Internal energy at 0 K (Hartree): -403.182937
Internal energy at 298.15 K (Hartree): -403.173764
Enthalpy at 298.15 K (Hartree): -403.17282
Free energy at 298.15 K (Hartree): -403.217003
Heat capacity at 298.15 K (cal/mol K): 34.597
Atomization energy at 0 K (kcal/mol): -1947.84441181
Atomization energy at 298.15 K (kcal/mol): -1959.8637191961
Atomization enthalpy at 298.15 K (kcal/mol): -1971.125623219
Atomization free energy at 298.15 K (kcal/mol): -1812.9726474221