Molecule SMILES: CCC(CC)(CC#N)O
Rotational constants A, B, C (GHz): 1.88932, 1.26399, 0.9108
Dipole moment mu (Debye): 4.8274
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1394.1363
Zero-point vibrational energy (Hartree): 0.191445
Internal energy at 0 K (Hartree): -404.374547
Internal energy at 298.15 K (Hartree): -404.363491
Enthalpy at 298.15 K (Hartree): -404.362547
Free energy at 298.15 K (Hartree): -404.411017
Heat capacity at 298.15 K (cal/mol K): 39.974
Atomization energy at 0 K (kcal/mol): -2067.7387913861
Atomization energy at 298.15 K (kcal/mol): -2080.3536048131
Atomization enthalpy at 298.15 K (kcal/mol): -2092.801500846
Atomization free energy at 298.15 K (kcal/mol): -1921.004596862