Molecule SMILES: CC#CCC1(C)CN1C
Rotational constants A, B, C (GHz): 2.73025, 0.92397, 0.81334
Dipole moment mu (Debye): 1.091
Isotropic polarizability alpha (Bohr^3): 91.4
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1555.3449
Zero-point vibrational energy (Hartree): 0.190954
Internal energy at 0 K (Hartree): -367.164869
Internal energy at 298.15 K (Hartree): -367.153821
Enthalpy at 298.15 K (Hartree): -367.152876
Free energy at 298.15 K (Hartree): -367.202399
Heat capacity at 298.15 K (cal/mol K): 39.148
Atomization energy at 0 K (kcal/mol): -2072.8398120471
Atomization energy at 298.15 K (kcal/mol): -2085.4602730551
Atomization enthalpy at 298.15 K (kcal/mol): -2097.907541579
Atomization free energy at 298.15 K (kcal/mol): -1927.0268007351