Molecule SMILES: CC(C)(CC#C)N1CC1
Rotational constants A, B, C (GHz): 3.38609, 0.997, 0.94706
Dipole moment mu (Debye): 1.1555
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1359.1222
Zero-point vibrational energy (Hartree): 0.190814
Internal energy at 0 K (Hartree): -367.151317
Internal energy at 298.15 K (Hartree): -367.140978
Enthalpy at 298.15 K (Hartree): -367.140033
Free energy at 298.15 K (Hartree): -367.186491
Heat capacity at 298.15 K (cal/mol K): 39.171
Atomization energy at 0 K (kcal/mol): -2064.3358100791
Atomization energy at 298.15 K (kcal/mol): -2077.4011749681
Atomization enthalpy at 298.15 K (kcal/mol): -2089.848443492
Atomization free energy at 298.15 K (kcal/mol): -1917.0443875631