Molecule SMILES: CC(C)(C)CC(=O)C#N
Rotational constants A, B, C (GHz): 3.04011, 0.92546, 0.84661
Dipole moment mu (Debye): 3.6006
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1446.0606
Zero-point vibrational energy (Hartree): 0.16722
Internal energy at 0 K (Hartree): -403.182934
Internal energy at 298.15 K (Hartree): -403.172464
Enthalpy at 298.15 K (Hartree): -403.17152
Free energy at 298.15 K (Hartree): -403.218451
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -1947.8425292831
Atomization energy at 298.15 K (kcal/mol): -1959.0479574961
Atomization enthalpy at 298.15 K (kcal/mol): -1970.309861519
Atomization free energy at 298.15 K (kcal/mol): -1813.8812804541