Molecule SMILES: CCC1CC(=O)N1
Rotational constants A, B, C (GHz): 7.16538, 1.53135, 1.36524
Dipole moment mu (Debye): 3.894
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 894.6601
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -325.808333
Internal energy at 298.15 K (Hartree): -325.800958
Enthalpy at 298.15 K (Hartree): -325.800014
Free energy at 298.15 K (Hartree): -325.840001
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1520.8157521841
Atomization energy at 298.15 K (kcal/mol): -1530.407854758
Atomization enthalpy at 298.15 K (kcal/mol): -1539.299029779
Atomization free energy at 298.15 K (kcal/mol): -1416.064419796