Molecule SMILES: CC12CC3C(C13)N2C=O
Rotational constants A, B, C (GHz): 2.66818, 1.63812, 1.29361
Dipole moment mu (Debye): 4.2012
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1027.6796
Zero-point vibrational energy (Hartree): 0.147457
Internal energy at 0 K (Hartree): -401.913351
Internal energy at 298.15 K (Hartree): -401.905579
Enthalpy at 298.15 K (Hartree): -401.904635
Free energy at 298.15 K (Hartree): -401.945537
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1779.01939045
Atomization energy at 298.15 K (kcal/mol): -1790.1407324571
Atomization enthalpy at 298.15 K (kcal/mol): -1800.21664447
Atomization free energy at 298.15 K (kcal/mol): -1656.3388709141