Molecule SMILES: CC1C2CCC(C#C)N12
Rotational constants A, B, C (GHz): 2.53334, 1.51318, 1.24911
Dipole moment mu (Debye): 1.6963
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1099.646
Zero-point vibrational energy (Hartree): 0.171312
Internal energy at 0 K (Hartree): -365.959615
Internal energy at 298.15 K (Hartree): -365.950953
Enthalpy at 298.15 K (Hartree): -365.950009
Free energy at 298.15 K (Hartree): -365.992701
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1944.383699675
Atomization energy at 298.15 K (kcal/mol): -1956.7242916691
Atomization enthalpy at 298.15 K (kcal/mol): -1967.986195692
Atomization free energy at 298.15 K (kcal/mol): -1809.1530001391