Molecule SMILES: CC(C)(C)C1(CN1)C=O
Rotational constants A, B, C (GHz): 1.90789, 1.67805, 1.21168
Dipole moment mu (Debye): 2.9757
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1162.8161
Zero-point vibrational energy (Hartree): 0.191552
Internal energy at 0 K (Hartree): -404.339174
Internal energy at 298.15 K (Hartree): -404.329052
Enthalpy at 298.15 K (Hartree): -404.328108
Free energy at 298.15 K (Hartree): -404.373535
Heat capacity at 298.15 K (cal/mol K): 38.593
Atomization energy at 0 K (kcal/mol): -2045.5419155291
Atomization energy at 298.15 K (kcal/mol): -2058.7428223621
Atomization enthalpy at 298.15 K (kcal/mol): -2071.190718395
Atomization free energy at 298.15 K (kcal/mol): -1897.4843045241