Molecule SMILES: CC(C)C1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.01431, 1.39322, 1.36085
Dipole moment mu (Debye): 2.516
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1188.6095
Zero-point vibrational energy (Hartree): 0.203469
Internal energy at 0 K (Hartree): -388.311714
Internal energy at 298.15 K (Hartree): -388.301439
Enthalpy at 298.15 K (Hartree): -388.300495
Free energy at 298.15 K (Hartree): -388.3471
Heat capacity at 298.15 K (cal/mol K): 38.614
Atomization energy at 0 K (kcal/mol): -2176.9146897331
Atomization energy at 298.15 K (kcal/mol): -2190.9087679421
Atomization enthalpy at 298.15 K (kcal/mol): -2203.94965998
Atomization free energy at 298.15 K (kcal/mol): -2023.1229014861