Molecule SMILES: CC12C3CC(C13)N2C=O
Rotational constants A, B, C (GHz): 2.67634, 1.69322, 1.2398
Dipole moment mu (Debye): 4.1385
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1036.1447
Zero-point vibrational energy (Hartree): 0.147774
Internal energy at 0 K (Hartree): -401.913129
Internal energy at 298.15 K (Hartree): -401.90536
Enthalpy at 298.15 K (Hartree): -401.904416
Free energy at 298.15 K (Hartree): -401.945326
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1778.8800834521
Atomization energy at 298.15 K (kcal/mol): -1790.003307986
Atomization enthalpy at 298.15 K (kcal/mol): -1800.079219999
Atomization free energy at 298.15 K (kcal/mol): -1656.2064665151