Molecule SMILES: CC12CN1C(=O)C2(C)C
Rotational constants A, B, C (GHz): 2.0894, 1.74118, 1.37327
Dipole moment mu (Debye): 4.0502
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1071.3822
Zero-point vibrational energy (Hartree): 0.16878
Internal energy at 0 K (Hartree): -403.145621
Internal energy at 298.15 K (Hartree): -403.136171
Enthalpy at 298.15 K (Hartree): -403.135227
Free energy at 298.15 K (Hartree): -403.179135
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -1924.428285966
Atomization energy at 298.15 K (kcal/mol): -1936.273773359
Atomization enthalpy at 298.15 K (kcal/mol): -1947.535677382
Atomization free energy at 298.15 K (kcal/mol): -1789.21013661