Molecule SMILES: CC1(C)C2CN(C=O)C12
Rotational constants A, B, C (GHz): 3.40887, 1.13894, 1.05054
Dipole moment mu (Debye): 4.1915
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1229.2613
Zero-point vibrational energy (Hartree): 0.17001
Internal energy at 0 K (Hartree): -403.141331
Internal energy at 298.15 K (Hartree): -403.132311
Enthalpy at 298.15 K (Hartree): -403.131367
Free energy at 298.15 K (Hartree): -403.174998
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1921.736272356
Atomization energy at 298.15 K (kcal/mol): -1933.8515886191
Atomization enthalpy at 298.15 K (kcal/mol): -1945.113492642
Atomization free energy at 298.15 K (kcal/mol): -1786.6141318771