Molecule SMILES: CCCC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.25094, 0.89482, 0.78709
Dipole moment mu (Debye): 5.1479
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1514.9246
Zero-point vibrational energy (Hartree): 0.172015
Internal energy at 0 K (Hartree): -440.347166
Internal energy at 298.15 K (Hartree): -440.338035
Enthalpy at 298.15 K (Hartree): -440.33709
Free energy at 298.15 K (Hartree): -440.381894
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1914.2237346081
Atomization energy at 298.15 K (kcal/mol): -1926.268769863
Atomization enthalpy at 298.15 K (kcal/mol): -1937.530046377
Atomization free energy at 298.15 K (kcal/mol): -1779.511357506