Molecule SMILES: CC#CCC1CN1C
Rotational constants A, B, C (GHz): 4.43348, 0.98689, 0.88199
Dipole moment mu (Debye): 1.1081
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1367.6802
Zero-point vibrational energy (Hartree): 0.163416
Internal energy at 0 K (Hartree): -327.870188
Internal energy at 298.15 K (Hartree): -327.860578
Enthalpy at 298.15 K (Hartree): -327.859634
Free energy at 298.15 K (Hartree): -327.906536
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1792.11550328
Atomization energy at 298.15 K (kcal/mol): -1802.972036489
Atomization enthalpy at 298.15 K (kcal/mol): -1813.641572016
Atomization free energy at 298.15 K (kcal/mol): -1668.0588565071