Molecule SMILES: C#CCC1CN1CC#N
Rotational constants A, B, C (GHz): 2.20129, 1.3189, 1.05329
Dipole moment mu (Debye): 2.4709
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1193.7827
Zero-point vibrational energy (Hartree): 0.134361
Internal energy at 0 K (Hartree): -380.810426
Internal energy at 298.15 K (Hartree): -380.801252
Enthalpy at 298.15 K (Hartree): -380.800308
Free energy at 298.15 K (Hartree): -380.844981
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1702.504708044
Atomization energy at 298.15 K (kcal/mol): -1711.857729689
Atomization enthalpy at 298.15 K (kcal/mol): -1721.340645697
Atomization free energy at 298.15 K (kcal/mol): -1587.9441549681