Molecule SMILES: CC(C#C)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.32696, 1.25695, 0.94521
Dipole moment mu (Debye): 1.5099
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1339.601
Zero-point vibrational energy (Hartree): 0.190997
Internal energy at 0 K (Hartree): -367.148302
Internal energy at 298.15 K (Hartree): -367.137543
Enthalpy at 298.15 K (Hartree): -367.136599
Free energy at 298.15 K (Hartree): -367.183905
Heat capacity at 298.15 K (cal/mol K): 39.439
Atomization energy at 0 K (kcal/mol): -2062.4438704441
Atomization energy at 298.15 K (kcal/mol): -2075.2456815531
Atomization enthalpy at 298.15 K (kcal/mol): -2087.693577586
Atomization free energy at 298.15 K (kcal/mol): -1915.4216492891