Molecule SMILES: OC1CC11CCC(=O)N1
Rotational constants A, B, C (GHz): 3.53086, 1.11038, 1.00404
Dipole moment mu (Debye): 4.6216
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1212.2375
Zero-point vibrational energy (Hartree): 0.147972
Internal energy at 0 K (Hartree): -439.112324
Internal energy at 298.15 K (Hartree): -439.103909
Enthalpy at 298.15 K (Hartree): -439.102965
Free energy at 298.15 K (Hartree): -439.145468
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1767.2008859441
Atomization energy at 298.15 K (kcal/mol): -1777.9181121551
Atomization enthalpy at 298.15 K (kcal/mol): -1787.994024168
Atomization free energy at 298.15 K (kcal/mol): -1644.865496358