Molecule SMILES: CC(C)(C1(CC1)C#N)O
Rotational constants A, B, C (GHz): 2.10116, 1.57251, 1.20674
Dipole moment mu (Debye): 4.7813
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1136.9901
Zero-point vibrational energy (Hartree): 0.168276
Internal energy at 0 K (Hartree): -403.155085
Internal energy at 298.15 K (Hartree): -403.145057
Enthalpy at 298.15 K (Hartree): -403.144113
Free energy at 298.15 K (Hartree): -403.189831
Heat capacity at 298.15 K (cal/mol K): 37.739
Atomization energy at 0 K (kcal/mol): -1930.3670311421
Atomization energy at 298.15 K (kcal/mol): -1941.849818333
Atomization enthalpy at 298.15 K (kcal/mol): -1953.111722356
Atomization free energy at 298.15 K (kcal/mol): -1795.9219728741