Molecule SMILES: CN1CC23NC(C12)C3=O
Rotational constants A, B, C (GHz): 4.03108, 1.21911, 1.20525
Dipole moment mu (Debye): 1.737
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1086.4415
Zero-point vibrational energy (Hartree): 0.135576
Internal energy at 0 K (Hartree): -417.863787
Internal energy at 298.15 K (Hartree): -417.856202
Enthalpy at 298.15 K (Hartree): -417.855258
Free energy at 298.15 K (Hartree): -417.895723
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1599.31336303
Atomization energy at 298.15 K (kcal/mol): -1609.662868967
Atomization enthalpy at 298.15 K (kcal/mol): -1619.145784975
Atomization free energy at 298.15 K (kcal/mol): -1482.853340211