Molecule SMILES: O=CN1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.71826, 1.2624, 1.17412
Dipole moment mu (Debye): 4.4112
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1091.1085
Zero-point vibrational energy (Hartree): 0.149123
Internal energy at 0 K (Hartree): -401.913321
Internal energy at 298.15 K (Hartree): -401.905942
Enthalpy at 298.15 K (Hartree): -401.904998
Free energy at 298.15 K (Hartree): -401.946007
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1779.00056518
Atomization energy at 298.15 K (kcal/mol): -1790.368518224
Atomization enthalpy at 298.15 K (kcal/mol): -1800.444430237
Atomization free energy at 298.15 K (kcal/mol): -1656.633800144