Molecule SMILES: CCC1(CN1)C(=O)OC
Rotational constants A, B, C (GHz): 2.20185, 1.42198, 0.98087
Dipole moment mu (Debye): 3.0062
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1271.7234
Zero-point vibrational energy (Hartree): 0.169449
Internal energy at 0 K (Hartree): -440.292822
Internal energy at 298.15 K (Hartree): -440.282832
Enthalpy at 298.15 K (Hartree): -440.281888
Free energy at 298.15 K (Hartree): -440.328231
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -1880.122385512
Atomization energy at 298.15 K (kcal/mol): -1891.628390536
Atomization enthalpy at 298.15 K (kcal/mol): -1902.890294559
Atomization free energy at 298.15 K (kcal/mol): -1745.8373420391