Molecule SMILES: CCCCOC(=O)NC
Rotational constants A, B, C (GHz): 6.76695, 0.51939, 0.4897
Dipole moment mu (Debye): 2.3651
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 2303.9273
Zero-point vibrational energy (Hartree): 0.192363
Internal energy at 0 K (Hartree): -441.539527
Internal energy at 298.15 K (Hartree): -441.528054
Enthalpy at 298.15 K (Hartree): -441.52711
Free energy at 298.15 K (Hartree): -441.578205
Heat capacity at 298.15 K (cal/mol K): 38.516
Atomization energy at 0 K (kcal/mol): -2034.5893734431
Atomization energy at 298.15 K (kcal/mol): -2046.941888108
Atomization enthalpy at 298.15 K (kcal/mol): -2059.389784141
Atomization free energy at 298.15 K (kcal/mol): -1888.9846951191