Molecule SMILES: CCC(C)(C)C(=O)NC
Rotational constants A, B, C (GHz): 2.92372, 0.98367, 0.89012
Dipole moment mu (Debye): 3.2073
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1483.2448
Zero-point vibrational energy (Hartree): 0.214598
Internal energy at 0 K (Hartree): -405.593552
Internal energy at 298.15 K (Hartree): -405.581705
Enthalpy at 298.15 K (Hartree): -405.580761
Free energy at 298.15 K (Hartree): -405.631424
Heat capacity at 298.15 K (cal/mol K): 42.114
Atomization energy at 0 K (kcal/mol): -2204.8237800171
Atomization energy at 298.15 K (kcal/mol): -2218.7193393131
Atomization enthalpy at 298.15 K (kcal/mol): -2232.353227356
Atomization free energy at 298.15 K (kcal/mol): -2045.5983913391