Molecule SMILES: O=C1NCC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.10232, 1.68281, 1.33933
Dipole moment mu (Debye): 3.7994
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 976.2402
Zero-point vibrational energy (Hartree): 0.150865
Internal energy at 0 K (Hartree): -401.916691
Internal energy at 298.15 K (Hartree): -401.909935
Enthalpy at 298.15 K (Hartree): -401.908991
Free energy at 298.15 K (Hartree): -401.947618
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1781.11527051
Atomization energy at 298.15 K (kcal/mol): -1792.874161661
Atomization enthalpy at 298.15 K (kcal/mol): -1802.950073674
Atomization free energy at 298.15 K (kcal/mol): -1657.644717143