Molecule SMILES: CN1CCC1C(=O)CO
Rotational constants A, B, C (GHz): 2.7527, 1.03958, 0.92875
Dipole moment mu (Debye): 3.7183
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1358.9993
Zero-point vibrational energy (Hartree): 0.169291
Internal energy at 0 K (Hartree): -440.27204
Internal energy at 298.15 K (Hartree): -440.262441
Enthalpy at 298.15 K (Hartree): -440.261497
Free energy at 298.15 K (Hartree): -440.307107
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -1867.081493474
Atomization energy at 298.15 K (kcal/mol): -1878.8328545171
Atomization enthalpy at 298.15 K (kcal/mol): -1890.09475854
Atomization free energy at 298.15 K (kcal/mol): -1732.581841923