Molecule SMILES: CC(CO)C1CC1C#N
Rotational constants A, B, C (GHz): 2.15549, 1.19756, 0.87654
Dipole moment mu (Debye): 3.5709
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1361.7408
Zero-point vibrational energy (Hartree): 0.170003
Internal energy at 0 K (Hartree): -403.152087
Internal energy at 298.15 K (Hartree): -403.14221
Enthalpy at 298.15 K (Hartree): -403.141266
Free energy at 298.15 K (Hartree): -403.187198
Heat capacity at 298.15 K (cal/mol K): 35.971
Atomization energy at 0 K (kcal/mol): -1928.4857591601
Atomization energy at 298.15 K (kcal/mol): -1940.06330021
Atomization enthalpy at 298.15 K (kcal/mol): -1951.325204233
Atomization free energy at 298.15 K (kcal/mol): -1794.2697416771