Molecule SMILES: CC(=O)N1C2CCC12
Rotational constants A, B, C (GHz): 4.85985, 1.46216, 1.22092
Dipole moment mu (Debye): 3.3746
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1004.7767
Zero-point vibrational energy (Hartree): 0.141364
Internal energy at 0 K (Hartree): -363.846878
Internal energy at 298.15 K (Hartree): -363.838999
Enthalpy at 298.15 K (Hartree): -363.838055
Free energy at 298.15 K (Hartree): -363.879688
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1641.155035641
Atomization energy at 298.15 K (kcal/mol): -1651.320053932
Atomization enthalpy at 298.15 K (kcal/mol): -1660.803597449
Atomization free energy at 298.15 K (kcal/mol): -1527.993200126