Molecule SMILES: CC1CC1N1CC1C#C
Rotational constants A, B, C (GHz): 3.31356, 1.05503, 0.87679
Dipole moment mu (Debye): 0.8031
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1368.6782
Zero-point vibrational energy (Hartree): 0.168968
Internal energy at 0 K (Hartree): -365.932122
Internal energy at 298.15 K (Hartree): -365.922754
Enthalpy at 298.15 K (Hartree): -365.92181
Free energy at 298.15 K (Hartree): -365.966522
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1927.131594738
Atomization energy at 298.15 K (kcal/mol): -1939.029165378
Atomization enthalpy at 298.15 K (kcal/mol): -1950.291069401
Atomization free energy at 298.15 K (kcal/mol): -1792.7254420281