Molecule SMILES: CC1NC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.52025, 1.96845, 1.44761
Dipole moment mu (Debye): 3.941
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 883.6757
Zero-point vibrational energy (Hartree): 0.144116
Internal energy at 0 K (Hartree): -363.902606
Internal energy at 298.15 K (Hartree): -363.895476
Enthalpy at 298.15 K (Hartree): -363.894531
Free energy at 298.15 K (Hartree): -363.933761
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1676.124857193
Atomization energy at 298.15 K (kcal/mol): -1686.759879725
Atomization enthalpy at 298.15 K (kcal/mol): -1696.242795733
Atomization free energy at 298.15 K (kcal/mol): -1561.924494283