Molecule SMILES: O=CC1CCNC(=O)C1
Rotational constants A, B, C (GHz): 3.18129, 1.11496, 0.86482
Dipole moment mu (Debye): 2.5843
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1287.6869
Zero-point vibrational energy (Hartree): 0.148899
Internal energy at 0 K (Hartree): -439.144803
Internal energy at 298.15 K (Hartree): -439.136371
Enthalpy at 298.15 K (Hartree): -439.135427
Free energy at 298.15 K (Hartree): -439.178506
Heat capacity at 298.15 K (cal/mol K): 30.92
Atomization energy at 0 K (kcal/mol): -1787.5817507551
Atomization energy at 298.15 K (kcal/mol): -1798.2883093131
Atomization enthalpy at 298.15 K (kcal/mol): -1808.364221326
Atomization free energy at 298.15 K (kcal/mol): -1665.5971387