Molecule SMILES: CC(O)C1(C)CC1C#N
Rotational constants A, B, C (GHz): 2.20434, 1.32301, 1.08479
Dipole moment mu (Debye): 4.152
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1225.0653
Zero-point vibrational energy (Hartree): 0.168779
Internal energy at 0 K (Hartree): -403.158395
Internal energy at 298.15 K (Hartree): -403.148261
Enthalpy at 298.15 K (Hartree): -403.147317
Free energy at 298.15 K (Hartree): -403.19313
Heat capacity at 298.15 K (cal/mol K): 37.276
Atomization energy at 0 K (kcal/mol): -1932.4440859321
Atomization energy at 298.15 K (kcal/mol): -1943.860357169
Atomization enthalpy at 298.15 K (kcal/mol): -1955.122261192
Atomization free energy at 298.15 K (kcal/mol): -1797.992125065