Molecule SMILES: CCC1CCNC(=O)O1
Rotational constants A, B, C (GHz): 2.55094, 1.28669, 0.90294
Dipole moment mu (Debye): 5.0508
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1314.5542
Zero-point vibrational energy (Hartree): 0.172345
Internal energy at 0 K (Hartree): -440.349059
Internal energy at 298.15 K (Hartree): -440.340047
Enthalpy at 298.15 K (Hartree): -440.339103
Free energy at 298.15 K (Hartree): -440.383265
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1915.4116091451
Atomization energy at 298.15 K (kcal/mol): -1927.5313179711
Atomization enthalpy at 298.15 K (kcal/mol): -1938.7932219941
Atomization free energy at 298.15 K (kcal/mol): -1780.371672345