Molecule SMILES: N#CCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.44266, 0.95377, 0.92348
Dipole moment mu (Debye): 3.0887
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1239.0973
Zero-point vibrational energy (Hartree): 0.124433
Internal energy at 0 K (Hartree): -400.661946
Internal energy at 298.15 K (Hartree): -400.654731
Enthalpy at 298.15 K (Hartree): -400.653787
Free energy at 298.15 K (Hartree): -400.694302
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1621.603110219
Atomization energy at 298.15 K (kcal/mol): -1631.2968692511
Atomization enthalpy at 298.15 K (kcal/mol): -1640.186789254
Atomization free energy at 298.15 K (kcal/mol): -1512.400228985