Molecule SMILES: CC1(O)CCNCC1=O
Rotational constants A, B, C (GHz): 2.22927, 1.67344, 1.22597
Dipole moment mu (Debye): 1.84
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1096.8655
Zero-point vibrational energy (Hartree): 0.171254
Internal energy at 0 K (Hartree): -440.30556
Internal energy at 298.15 K (Hartree): -440.296599
Enthalpy at 298.15 K (Hartree): -440.295655
Free energy at 298.15 K (Hartree): -440.338859
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1888.1155951541
Atomization energy at 298.15 K (kcal/mol): -1900.267306939
Atomization enthalpy at 298.15 K (kcal/mol): -1911.529210962
Atomization free energy at 298.15 K (kcal/mol): -1752.506507691