Molecule SMILES: CC1CCC(=O)N1
Rotational constants A, B, C (GHz): 5.34973, 2.07798, 1.59924
Dipole moment mu (Debye): 3.896
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 781.0318
Zero-point vibrational energy (Hartree): 0.138466
Internal energy at 0 K (Hartree): -325.835955
Internal energy at 298.15 K (Hartree): -325.829144
Enthalpy at 298.15 K (Hartree): -325.8282
Free energy at 298.15 K (Hartree): -325.866649
Heat capacity at 298.15 K (cal/mol K): 25.5
Atomization energy at 0 K (kcal/mol): -1538.1488057821
Atomization energy at 298.15 K (kcal/mol): -1548.094823432
Atomization enthalpy at 298.15 K (kcal/mol): -1556.985998453
Atomization free energy at 298.15 K (kcal/mol): -1432.7862796281