Molecule SMILES: CN1CC11CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.58673, 1.15204, 0.99925
Dipole moment mu (Debye): 3.0121
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1212.8347
Zero-point vibrational energy (Hartree): 0.147496
Internal energy at 0 K (Hartree): -401.953065
Internal energy at 298.15 K (Hartree): -401.944945
Enthalpy at 298.15 K (Hartree): -401.944001
Free energy at 298.15 K (Hartree): -401.985822
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1803.940282876
Atomization energy at 298.15 K (kcal/mol): -1814.8432517511
Atomization enthalpy at 298.15 K (kcal/mol): -1824.919163764
Atomization free energy at 298.15 K (kcal/mol): -1681.618070979