Molecule SMILES: C1CC(=O)N2CCC2=C1
Rotational constants A, B, C (GHz): 2.33404, 1.94002, 1.10183
Dipole moment mu (Debye): 3.4133
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1082.9771
Zero-point vibrational energy (Hartree): 0.150024
Internal energy at 0 K (Hartree): -401.986222
Internal energy at 298.15 K (Hartree): -401.978592
Enthalpy at 298.15 K (Hartree): -401.977648
Free energy at 298.15 K (Hartree): -402.018486
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1824.7465987891
Atomization energy at 298.15 K (kcal/mol): -1835.9570470741
Atomization enthalpy at 298.15 K (kcal/mol): -1846.032959087
Atomization free energy at 298.15 K (kcal/mol): -1702.115024955