Molecule SMILES: Cc1ncnn1CC#C
Rotational constants A, B, C (GHz): 2.98912, 1.31673, 1.04478
Dipole moment mu (Debye): 3.1368
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1146.1317
Zero-point vibrational energy (Hartree): 0.124455
Internal energy at 0 K (Hartree): -396.923102
Internal energy at 298.15 K (Hartree): -396.914513
Enthalpy at 298.15 K (Hartree): -396.913569
Free energy at 298.15 K (Hartree): -396.957198
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1624.605740784
Atomization energy at 298.15 K (kcal/mol): -1633.436674941
Atomization enthalpy at 298.15 K (kcal/mol): -1642.326594944
Atomization free energy at 298.15 K (kcal/mol): -1516.134535044