Molecule SMILES: N#CC1(OC2CC12)C#N
Rotational constants A, B, C (GHz): 2.30236, 1.79357, 1.2146
Dipole moment mu (Debye): 5.0826
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 990.1819
Zero-point vibrational energy (Hartree): 0.088398
Internal energy at 0 K (Hartree): -415.565346
Internal energy at 298.15 K (Hartree): -415.557792
Enthalpy at 298.15 K (Hartree): -415.556848
Free energy at 298.15 K (Hartree): -415.597561
Heat capacity at 298.15 K (cal/mol K): 27.747
Atomization energy at 0 K (kcal/mol): -1412.724189389
Atomization energy at 298.15 K (kcal/mol): -1419.538937129
Atomization enthalpy at 298.15 K (kcal/mol): -1426.649869117
Atomization free energy at 298.15 K (kcal/mol): -1323.181165125