Molecule SMILES: CC12CCC1N2CC#C
Rotational constants A, B, C (GHz): 3.25015, 1.11175, 0.9789
Dipole moment mu (Debye): 1.4143
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1288.9007
Zero-point vibrational energy (Hartree): 0.169138
Internal energy at 0 K (Hartree): -365.932388
Internal energy at 298.15 K (Hartree): -365.923259
Enthalpy at 298.15 K (Hartree): -365.922315
Free energy at 298.15 K (Hartree): -365.966464
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1927.298512132
Atomization energy at 298.15 K (kcal/mol): -1939.346057423
Atomization enthalpy at 298.15 K (kcal/mol): -1950.607961446
Atomization free energy at 298.15 K (kcal/mol): -1792.689046506