Molecule SMILES: N#CC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 2.37257, 1.65679, 1.26788
Dipole moment mu (Debye): 4.1635
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1053.0901
Zero-point vibrational energy (Hartree): 0.148764
Internal energy at 0 K (Hartree): -364.760352
Internal energy at 298.15 K (Hartree): -364.752774
Enthalpy at 298.15 K (Hartree): -364.75183
Free energy at 298.15 K (Hartree): -364.792285
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1819.686993722
Atomization energy at 298.15 K (kcal/mol): -1830.930699984
Atomization enthalpy at 298.15 K (kcal/mol): -1841.006611997
Atomization free energy at 298.15 K (kcal/mol): -1697.103738081