Molecule SMILES: C#CC1CN1C1CCC1
Rotational constants A, B, C (GHz): 2.90878, 1.14537, 0.92479
Dipole moment mu (Debye): 0.8085
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1317.775
Zero-point vibrational energy (Hartree): 0.17009
Internal energy at 0 K (Hartree): -365.93426
Internal energy at 298.15 K (Hartree): -365.925377
Enthalpy at 298.15 K (Hartree): -365.924433
Free energy at 298.15 K (Hartree): -365.968397
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -1928.47320898
Atomization energy at 298.15 K (kcal/mol): -1940.6751214851
Atomization enthalpy at 298.15 K (kcal/mol): -1951.937025508
Atomization free energy at 298.15 K (kcal/mol): -1793.902021403