Molecule SMILES: CCC(NC)(C#C)C#N
Rotational constants A, B, C (GHz): 1.67453, 1.53557, 1.16393
Dipole moment mu (Debye): 4.4145
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1213.5182
Zero-point vibrational energy (Hartree): 0.156255
Internal energy at 0 K (Hartree): -382.030416
Internal energy at 298.15 K (Hartree): -382.01987
Enthalpy at 298.15 K (Hartree): -382.018926
Free energy at 298.15 K (Hartree): -382.065544
Heat capacity at 298.15 K (cal/mol K): 38.134
Atomization energy at 0 K (kcal/mol): -1840.20779304
Atomization energy at 298.15 K (kcal/mol): -1850.4769778251
Atomization enthalpy at 298.15 K (kcal/mol): -1861.145885843
Atomization free energy at 298.15 K (kcal/mol): -1712.635840849