Molecule SMILES: CC(=O)C1C2CCCN12
Rotational constants A, B, C (GHz): 3.00303, 1.34937, 1.24182
Dipole moment mu (Debye): 1.6326
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1124.2068
Zero-point vibrational energy (Hartree): 0.171616
Internal energy at 0 K (Hartree): -403.152262
Internal energy at 298.15 K (Hartree): -403.143634
Enthalpy at 298.15 K (Hartree): -403.14269
Free energy at 298.15 K (Hartree): -403.186052
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1928.5955732351
Atomization energy at 298.15 K (kcal/mol): -1940.9568730261
Atomization enthalpy at 298.15 K (kcal/mol): -1952.218777049
Atomization free energy at 298.15 K (kcal/mol): -1793.550616363