Molecule SMILES: CC1CCC(N)C(=O)O1
Rotational constants A, B, C (GHz): 2.41876, 1.45465, 1.05496
Dipole moment mu (Debye): 3.9058
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1197.7961
Zero-point vibrational energy (Hartree): 0.172223
Internal energy at 0 K (Hartree): -440.329704
Internal energy at 298.15 K (Hartree): -440.320777
Enthalpy at 298.15 K (Hartree): -440.319833
Free energy at 298.15 K (Hartree): -440.363569
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1903.2661724501
Atomization energy at 298.15 K (kcal/mol): -1915.4392195411
Atomization enthalpy at 298.15 K (kcal/mol): -1926.7011235641
Atomization free energy at 298.15 K (kcal/mol): -1768.012255081