Molecule SMILES: CC1(O)CCCC1C#N
Rotational constants A, B, C (GHz): 2.19075, 1.54538, 1.14486
Dipole moment mu (Debye): 4.2425
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1145.4707
Zero-point vibrational energy (Hartree): 0.171096
Internal energy at 0 K (Hartree): -403.186609
Internal energy at 298.15 K (Hartree): -403.177488
Enthalpy at 298.15 K (Hartree): -403.176544
Free energy at 298.15 K (Hartree): -403.22093
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1950.148624858
Atomization energy at 298.15 K (kcal/mol): -1962.200562712
Atomization enthalpy at 298.15 K (kcal/mol): -1973.462466735
Atomization free energy at 298.15 K (kcal/mol): -1815.436875265