Molecule SMILES: CC1(O)CCCNC1=O
Rotational constants A, B, C (GHz): 2.23184, 1.68039, 1.2287
Dipole moment mu (Debye): 3.2223
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1096.9951
Zero-point vibrational energy (Hartree): 0.172342
Internal energy at 0 K (Hartree): -440.340582
Internal energy at 298.15 K (Hartree): -440.331782
Enthalpy at 298.15 K (Hartree): -440.330838
Free energy at 298.15 K (Hartree): -440.373844
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1910.0922153521
Atomization energy at 298.15 K (kcal/mol): -1922.344956086
Atomization enthalpy at 298.15 K (kcal/mol): -1933.606860109
Atomization free energy at 298.15 K (kcal/mol): -1774.4599100561