Molecule SMILES: CCC1NC1C#C
Rotational constants A, B, C (GHz): 5.01798, 1.67473, 1.39567
Dipole moment mu (Debye): 1.6197
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 895.0158
Zero-point vibrational energy (Hartree): 0.135708
Internal energy at 0 K (Hartree): -288.583008
Internal energy at 298.15 K (Hartree): -288.575292
Enthalpy at 298.15 K (Hartree): -288.574347
Free energy at 298.15 K (Hartree): -288.614887
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1516.098139522
Atomization energy at 298.15 K (kcal/mol): -1525.476889036
Atomization enthalpy at 298.15 K (kcal/mol): -1534.367436548
Atomization free energy at 298.15 K (kcal/mol): -1411.735235205