Molecule SMILES: CCCC1(C)NC1C#C
Rotational constants A, B, C (GHz): 2.15051, 1.06765, 0.81132
Dipole moment mu (Debye): 1.7516
Isotropic polarizability alpha (Bohr^3): 90.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1520.6716
Zero-point vibrational energy (Hartree): 0.191764
Internal energy at 0 K (Hartree): -367.164886
Internal energy at 298.15 K (Hartree): -367.15438
Enthalpy at 298.15 K (Hartree): -367.153435
Free energy at 298.15 K (Hartree): -367.200492
Heat capacity at 298.15 K (cal/mol K): 38.954
Atomization energy at 0 K (kcal/mol): -2072.8504797001
Atomization energy at 298.15 K (kcal/mol): -2085.8110505861
Atomization enthalpy at 298.15 K (kcal/mol): -2098.25831911
Atomization free energy at 298.15 K (kcal/mol): -1925.8301410721