Molecule SMILES: CCC1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 4.88041, 0.8942, 0.82552
Dipole moment mu (Debye): 1.2707
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1447.4338
Zero-point vibrational energy (Hartree): 0.169981
Internal energy at 0 K (Hartree): -365.941577
Internal energy at 298.15 K (Hartree): -365.932457
Enthalpy at 298.15 K (Hartree): -365.931513
Free energy at 298.15 K (Hartree): -365.975316
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1933.064692333
Atomization energy at 298.15 K (kcal/mol): -1945.1178852051
Atomization enthalpy at 298.15 K (kcal/mol): -1956.379789228
Atomization free energy at 298.15 K (kcal/mol): -1798.2437561741