Molecule SMILES: C#CCC12CC1N1CC21
Rotational constants A, B, C (GHz): 3.64999, 1.13818, 1.03537
Dipole moment mu (Debye): 1.1
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1197.0447
Zero-point vibrational energy (Hartree): 0.146608
Internal energy at 0 K (Hartree): -364.684784
Internal energy at 298.15 K (Hartree): -364.676709
Enthalpy at 298.15 K (Hartree): -364.675765
Free energy at 298.15 K (Hartree): -364.717682
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1772.26739361
Atomization energy at 298.15 K (kcal/mol): -1783.1992278991
Atomization enthalpy at 298.15 K (kcal/mol): -1793.275139912
Atomization free energy at 298.15 K (kcal/mol): -1650.2896841541