Molecule SMILES: CC1CC2=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.6535, 1.6376, 1.26823
Dipole moment mu (Debye): 3.1164
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1033.9651
Zero-point vibrational energy (Hartree): 0.148971
Internal energy at 0 K (Hartree): -401.964265
Internal energy at 298.15 K (Hartree): -401.95643
Enthalpy at 298.15 K (Hartree): -401.955486
Free energy at 298.15 K (Hartree): -401.996465
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1810.968383676
Atomization energy at 298.15 K (kcal/mol): -1822.0501926161
Atomization enthalpy at 298.15 K (kcal/mol): -1832.126104629
Atomization free energy at 298.15 K (kcal/mol): -1688.2966492661