Molecule SMILES: O=C1CCC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.98326, 1.57053, 1.14295
Dipole moment mu (Debye): 0.7411
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1028.8045
Zero-point vibrational energy (Hartree): 0.125269
Internal energy at 0 K (Hartree): -437.911986
Internal energy at 298.15 K (Hartree): -437.904554
Enthalpy at 298.15 K (Hartree): -437.903609
Free energy at 298.15 K (Hartree): -437.944189
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1641.8296078161
Atomization energy at 298.15 K (kcal/mol): -1651.3865698861
Atomization enthalpy at 298.15 K (kcal/mol): -1660.2758623801
Atomization free energy at 298.15 K (kcal/mol): -1532.274694033