Molecule SMILES: C#CCN1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.14204, 1.07837, 0.89078
Dipole moment mu (Debye): 2.3486
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1303.6519
Zero-point vibrational energy (Hartree): 0.146399
Internal energy at 0 K (Hartree): -401.9211
Internal energy at 298.15 K (Hartree): -401.912356
Enthalpy at 298.15 K (Hartree): -401.911412
Free energy at 298.15 K (Hartree): -401.955191
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1783.881957691
Atomization energy at 298.15 K (kcal/mol): -1794.39336095
Atomization enthalpy at 298.15 K (kcal/mol): -1804.469272963
Atomization free energy at 298.15 K (kcal/mol): -1662.3968428001