Molecule SMILES: N#CC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.79212, 1.49338, 1.49337
Dipole moment mu (Debye): 4.3433
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 994.8397
Zero-point vibrational energy (Hartree): 0.150478
Internal energy at 0 K (Hartree): -364.795374
Internal energy at 298.15 K (Hartree): -364.788373
Enthalpy at 298.15 K (Hartree): -364.787429
Free energy at 298.15 K (Hartree): -364.826642
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1841.66361392
Atomization energy at 298.15 K (kcal/mol): -1853.269392875
Atomization enthalpy at 298.15 K (kcal/mol): -1863.345304888
Atomization free energy at 298.15 K (kcal/mol): -1718.663064794