Molecule SMILES: CC1C2CC(NC=O)C12
Rotational constants A, B, C (GHz): 3.40838, 1.02933, 0.91561
Dipole moment mu (Debye): 3.8755
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1330.996
Zero-point vibrational energy (Hartree): 0.17164
Internal energy at 0 K (Hartree): -403.14643
Internal energy at 298.15 K (Hartree): -403.137601
Enthalpy at 298.15 K (Hartree): -403.136657
Free energy at 298.15 K (Hartree): -403.180695
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1924.935940747
Atomization energy at 298.15 K (kcal/mol): -1937.1711112291
Atomization enthalpy at 298.15 K (kcal/mol): -1948.433015252
Atomization free energy at 298.15 K (kcal/mol): -1790.1890506501