Molecule SMILES: CC(C#C)N1CC1C
Rotational constants A, B, C (GHz): 2.77445, 1.74326, 1.20337
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1053.8251
Zero-point vibrational energy (Hartree): 0.162772
Internal energy at 0 K (Hartree): -327.862681
Internal energy at 298.15 K (Hartree): -327.853525
Enthalpy at 298.15 K (Hartree): -327.852581
Free energy at 298.15 K (Hartree): -327.896177
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1787.404793217
Atomization energy at 298.15 K (kcal/mol): -1798.546215512
Atomization enthalpy at 298.15 K (kcal/mol): -1809.215751039
Atomization free energy at 298.15 K (kcal/mol): -1661.5584907761