Molecule SMILES: CCC(C)(CC)NC=O
Rotational constants A, B, C (GHz): 2.27595, 1.16302, 0.98786
Dipole moment mu (Debye): 3.6032
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1368.9712
Zero-point vibrational energy (Hartree): 0.21549
Internal energy at 0 K (Hartree): -405.589329
Internal energy at 298.15 K (Hartree): -405.578204
Enthalpy at 298.15 K (Hartree): -405.577259
Free energy at 298.15 K (Hartree): -405.625039
Heat capacity at 298.15 K (cal/mol K): 41.096
Atomization energy at 0 K (kcal/mol): -2202.1738095101
Atomization energy at 298.15 K (kcal/mol): -2216.5224303041
Atomization enthalpy at 298.15 K (kcal/mol): -2230.155690838
Atomization free energy at 298.15 K (kcal/mol): -2041.5917463741