Molecule SMILES: O=CC12CC(=O)CC1N2
Rotational constants A, B, C (GHz): 3.11787, 1.28256, 1.04119
Dipole moment mu (Debye): 2.4088
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1123.9966
Zero-point vibrational energy (Hartree): 0.12386
Internal energy at 0 K (Hartree): -437.903601
Internal energy at 298.15 K (Hartree): -437.895824
Enthalpy at 298.15 K (Hartree): -437.89488
Free energy at 298.15 K (Hartree): -437.936338
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1636.5679448511
Atomization energy at 298.15 K (kcal/mol): -1645.9084163161
Atomization enthalpy at 298.15 K (kcal/mol): -1654.798336319
Atomization free energy at 298.15 K (kcal/mol): -1527.348120874