Molecule SMILES: CC1NCC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.77295, 1.49137, 1.13631
Dipole moment mu (Debye): 3.082
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1119.1992
Zero-point vibrational energy (Hartree): 0.172987
Internal energy at 0 K (Hartree): -403.155902
Internal energy at 298.15 K (Hartree): -403.147704
Enthalpy at 298.15 K (Hartree): -403.14676
Free energy at 298.15 K (Hartree): -403.188529
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1930.8797059951
Atomization energy at 298.15 K (kcal/mol): -1943.510834656
Atomization enthalpy at 298.15 K (kcal/mol): -1954.772738679
Atomization free energy at 298.15 K (kcal/mol): -1795.104956156