Molecule SMILES: CC1CC1(O)CCC#N
Rotational constants A, B, C (GHz): 4.54421, 0.70983, 0.68737
Dipole moment mu (Debye): 4.2845
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1674.7028
Zero-point vibrational energy (Hartree): 0.168914
Internal energy at 0 K (Hartree): -403.155621
Internal energy at 298.15 K (Hartree): -403.145469
Enthalpy at 298.15 K (Hartree): -403.144524
Free energy at 298.15 K (Hartree): -403.191085
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -1930.7033759661
Atomization energy at 298.15 K (kcal/mol): -1942.108352041
Atomization enthalpy at 298.15 K (kcal/mol): -1953.369628555
Atomization free energy at 298.15 K (kcal/mol): -1796.70886916