Molecule SMILES: O=CC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.62072, 1.40461, 1.33233
Dipole moment mu (Debye): 2.7456
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1005.8594
Zero-point vibrational energy (Hartree): 0.149517
Internal energy at 0 K (Hartree): -401.902507
Internal energy at 298.15 K (Hartree): -401.895549
Enthalpy at 298.15 K (Hartree): -401.894605
Free energy at 298.15 K (Hartree): -401.934085
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1772.214682854
Atomization energy at 298.15 K (kcal/mol): -1783.8468171871
Atomization enthalpy at 298.15 K (kcal/mol): -1793.9227292
Atomization free energy at 298.15 K (kcal/mol): -1649.152637846