Molecule SMILES: N#CC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 4.03399, 1.29502, 1.22482
Dipole moment mu (Debye): 4.3766
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1053.7102
Zero-point vibrational energy (Hartree): 0.15087
Internal energy at 0 K (Hartree): -364.786684
Internal energy at 298.15 K (Hartree): -364.779915
Enthalpy at 298.15 K (Hartree): -364.778971
Free energy at 298.15 K (Hartree): -364.817649
Heat capacity at 298.15 K (cal/mol K): 28.104
Atomization energy at 0 K (kcal/mol): -1836.21056071
Atomization energy at 298.15 K (kcal/mol): -1847.9619217531
Atomization enthalpy at 298.15 K (kcal/mol): -1858.037833766
Atomization free energy at 298.15 K (kcal/mol): -1713.019876357