Molecule SMILES: NC1(CC2COC12)C#N
Rotational constants A, B, C (GHz): 3.31814, 1.31423, 1.20405
Dipole moment mu (Debye): 3.8302
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1065.7605
Zero-point vibrational energy (Hartree): 0.137018
Internal energy at 0 K (Hartree): -417.974989
Internal energy at 298.15 K (Hartree): -417.966971
Enthalpy at 298.15 K (Hartree): -417.966027
Free energy at 298.15 K (Hartree): -418.00759
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1669.093618848
Atomization energy at 298.15 K (kcal/mol): -1679.171413388
Atomization enthalpy at 298.15 K (kcal/mol): -1688.654329396
Atomization free energy at 298.15 K (kcal/mol): -1553.050889514