Molecule SMILES: N#CCC1CN1
Rotational constants A, B, C (GHz): 11.47792, 2.02229, 1.84983
Dipole moment mu (Debye): 4.3345
Isotropic polarizability alpha (Bohr^3): 50.4
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 642.9501
Zero-point vibrational energy (Hartree): 0.097425
Internal energy at 0 K (Hartree): -265.396194
Internal energy at 298.15 K (Hartree): -265.390273
Enthalpy at 298.15 K (Hartree): -265.389329
Free energy at 298.15 K (Hartree): -265.425905
Heat capacity at 298.15 K (cal/mol K): 20.503
Atomization energy at 0 K (kcal/mol): -1154.457172714
Atomization energy at 298.15 K (kcal/mol): -1161.406834889
Atomization enthalpy at 298.15 K (kcal/mol): -1167.926653399
Atomization free energy at 298.15 K (kcal/mol): -1077.609283029