Molecule SMILES: CCCC(C)(C)NC=O
Rotational constants A, B, C (GHz): 3.65367, 0.77521, 0.75227
Dipole moment mu (Debye): 3.7026
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1659.4337
Zero-point vibrational energy (Hartree): 0.215175
Internal energy at 0 K (Hartree): -405.591014
Internal energy at 298.15 K (Hartree): -405.579764
Enthalpy at 298.15 K (Hartree): -405.57882
Free energy at 298.15 K (Hartree): -405.627188
Heat capacity at 298.15 K (cal/mol K): 41.163
Atomization energy at 0 K (kcal/mol): -2203.231162175
Atomization energy at 298.15 K (kcal/mol): -2217.5013443441
Atomization enthalpy at 298.15 K (kcal/mol): -2231.135232387
Atomization free energy at 298.15 K (kcal/mol): -2042.9402632151