Molecule SMILES: N#CC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 2.74624, 1.71411, 1.48595
Dipole moment mu (Debye): 5.8309
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 929.9184
Zero-point vibrational energy (Hartree): 0.126112
Internal energy at 0 K (Hartree): -400.733392
Internal energy at 298.15 K (Hartree): -400.726437
Enthalpy at 298.15 K (Hartree): -400.725493
Free energy at 298.15 K (Hartree): -400.764808
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1666.436118233
Atomization energy at 298.15 K (kcal/mol): -1676.293029605
Atomization enthalpy at 298.15 K (kcal/mol): -1685.182949608
Atomization free energy at 298.15 K (kcal/mol): -1556.6433785391