Molecule SMILES: N#CC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.36309, 1.54856, 1.14871
Dipole moment mu (Debye): 4.6188
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1040.4548
Zero-point vibrational energy (Hartree): 0.089165
Internal energy at 0 K (Hartree): -415.58036
Internal energy at 298.15 K (Hartree): -415.572798
Enthalpy at 298.15 K (Hartree): -415.571854
Free energy at 298.15 K (Hartree): -415.61272
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1422.145609515
Atomization energy at 298.15 K (kcal/mol): -1428.955337183
Atomization enthalpy at 298.15 K (kcal/mol): -1436.066269171
Atomization free energy at 298.15 K (kcal/mol): -1332.693574056