Molecule SMILES: CCC1NC1C#CC
Rotational constants A, B, C (GHz): 3.73089, 1.01052, 0.8581
Dipole moment mu (Debye): 1.2041
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1406.8791
Zero-point vibrational energy (Hartree): 0.164015
Internal energy at 0 K (Hartree): -327.883175
Internal energy at 298.15 K (Hartree): -327.873585
Enthalpy at 298.15 K (Hartree): -327.872641
Free energy at 298.15 K (Hartree): -327.919292
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1800.264962663
Atomization energy at 298.15 K (kcal/mol): -1811.134046052
Atomization enthalpy at 298.15 K (kcal/mol): -1821.803581579
Atomization free energy at 298.15 K (kcal/mol): -1676.063361311