Molecule SMILES: CC(C)CC(C)NC=O
Rotational constants A, B, C (GHz): 1.95483, 1.09415, 0.83638
Dipole moment mu (Debye): 3.5086
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1530.1149
Zero-point vibrational energy (Hartree): 0.215603
Internal energy at 0 K (Hartree): -405.593794
Internal energy at 298.15 K (Hartree): -405.582604
Enthalpy at 298.15 K (Hartree): -405.58166
Free energy at 298.15 K (Hartree): -405.630516
Heat capacity at 298.15 K (cal/mol K): 40.55
Atomization energy at 0 K (kcal/mol): -2204.9756371951
Atomization energy at 298.15 K (kcal/mol): -2219.2834699041
Atomization enthalpy at 298.15 K (kcal/mol): -2232.917357947
Atomization free energy at 298.15 K (kcal/mol): -2045.0286131671