Molecule SMILES: N#CC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.1076, 1.50639, 1.43622
Dipole moment mu (Debye): 4.3002
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 980.2409
Zero-point vibrational energy (Hartree): 0.151012
Internal energy at 0 K (Hartree): -364.810892
Internal energy at 298.15 K (Hartree): -364.803988
Enthalpy at 298.15 K (Hartree): -364.803043
Free energy at 298.15 K (Hartree): -364.842219
Heat capacity at 298.15 K (cal/mol K): 27.937
Atomization energy at 0 K (kcal/mol): -1851.401298582
Atomization energy at 298.15 K (kcal/mol): -1863.0679459101
Atomization enthalpy at 298.15 K (kcal/mol): -1873.143230414
Atomization free energy at 298.15 K (kcal/mol): -1728.437772487