Molecule SMILES: CCCC(C)NC=O
Rotational constants A, B, C (GHz): 2.55301, 1.21819, 0.92096
Dipole moment mu (Debye): 3.5594
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1338.3961
Zero-point vibrational energy (Hartree): 0.187278
Internal energy at 0 K (Hartree): -366.304557
Internal energy at 298.15 K (Hartree): -366.294467
Enthalpy at 298.15 K (Hartree): -366.293523
Free energy at 298.15 K (Hartree): -366.341111
Heat capacity at 298.15 K (cal/mol K): 35.238
Atomization energy at 0 K (kcal/mol): -1927.667487424
Atomization energy at 298.15 K (kcal/mol): -1939.9992942921
Atomization enthalpy at 298.15 K (kcal/mol): -1951.854821829
Atomization free energy at 298.15 K (kcal/mol): -1790.1131220611