Molecule SMILES: CCC12CC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.75663, 1.63647, 1.27313
Dipole moment mu (Debye): 4.1593
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1037.0072
Zero-point vibrational energy (Hartree): 0.147583
Internal energy at 0 K (Hartree): -401.914311
Internal energy at 298.15 K (Hartree): -401.90636
Enthalpy at 298.15 K (Hartree): -401.905416
Free energy at 298.15 K (Hartree): -401.946893
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1779.6217990901
Atomization energy at 298.15 K (kcal/mol): -1790.6308169861
Atomization enthalpy at 298.15 K (kcal/mol): -1800.706728999
Atomization free energy at 298.15 K (kcal/mol): -1657.1897731181