Molecule SMILES: N#CC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.29249, 1.53069, 1.32003
Dipole moment mu (Debye): 4.4739
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 999.7481
Zero-point vibrational energy (Hartree): 0.151029
Internal energy at 0 K (Hartree): -364.793141
Internal energy at 298.15 K (Hartree): -364.786375
Enthalpy at 298.15 K (Hartree): -364.785431
Free energy at 298.15 K (Hartree): -364.824137
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1840.262386323
Atomization energy at 298.15 K (kcal/mol): -1852.0156298931
Atomization enthalpy at 298.15 K (kcal/mol): -1862.091541906
Atomization free energy at 298.15 K (kcal/mol): -1717.091154749