Molecule SMILES: CC1CCNCC(=O)O1
Rotational constants A, B, C (GHz): 2.01343, 1.68523, 1.00729
Dipole moment mu (Debye): 4.2604
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1207.5906
Zero-point vibrational energy (Hartree): 0.172118
Internal energy at 0 K (Hartree): -440.313676
Internal energy at 298.15 K (Hartree): -440.30489
Enthalpy at 298.15 K (Hartree): -440.303945
Free energy at 298.15 K (Hartree): -440.347344
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1893.208458198
Atomization energy at 298.15 K (kcal/mol): -1905.4699840581
Atomization enthalpy at 298.15 K (kcal/mol): -1916.731260572
Atomization free energy at 298.15 K (kcal/mol): -1757.8309215561