Molecule SMILES: CC1(O)CCC1CC#N
Rotational constants A, B, C (GHz): 3.03361, 0.97476, 0.89487
Dipole moment mu (Debye): 5.1187
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1370.5735
Zero-point vibrational energy (Hartree): 0.169641
Internal energy at 0 K (Hartree): -403.1612
Internal energy at 298.15 K (Hartree): -403.151639
Enthalpy at 298.15 K (Hartree): -403.150695
Free energy at 298.15 K (Hartree): -403.19563
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -1934.2042486771
Atomization energy at 298.15 K (kcal/mol): -1945.980082571
Atomization enthalpy at 298.15 K (kcal/mol): -1957.241986594
Atomization free energy at 298.15 K (kcal/mol): -1799.560897565