Molecule SMILES: CC(CO)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.18354, 1.26447, 0.93014
Dipole moment mu (Debye): 3.133
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1308.1173
Zero-point vibrational energy (Hartree): 0.170041
Internal energy at 0 K (Hartree): -403.148457
Internal energy at 298.15 K (Hartree): -403.138672
Enthalpy at 298.15 K (Hartree): -403.137728
Free energy at 298.15 K (Hartree): -403.18309
Heat capacity at 298.15 K (cal/mol K): 36.279
Atomization energy at 0 K (kcal/mol): -1926.2079014901
Atomization energy at 298.15 K (kcal/mol): -1937.843173368
Atomization enthalpy at 298.15 K (kcal/mol): -1949.105077391
Atomization free energy at 298.15 K (kcal/mol): -1791.691934705