Molecule SMILES: O=CCC1CC(=O)CN1
Rotational constants A, B, C (GHz): 5.03853, 0.80116, 0.72318
Dipole moment mu (Debye): 1.3251
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1497.4248
Zero-point vibrational energy (Hartree): 0.146856
Internal energy at 0 K (Hartree): -439.111663
Internal energy at 298.15 K (Hartree): -439.102883
Enthalpy at 298.15 K (Hartree): -439.101938
Free energy at 298.15 K (Hartree): -439.146279
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1766.7861024951
Atomization energy at 298.15 K (kcal/mol): -1777.2742879211
Atomization enthalpy at 298.15 K (kcal/mol): -1787.349572425
Atomization free energy at 298.15 K (kcal/mol): -1645.374406157