Molecule SMILES: CC1C(C)N1CCC#C
Rotational constants A, B, C (GHz): 3.07527, 0.80003, 0.74865
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1635.331
Zero-point vibrational energy (Hartree): 0.191358
Internal energy at 0 K (Hartree): -367.152097
Internal energy at 298.15 K (Hartree): -367.141434
Enthalpy at 298.15 K (Hartree): -367.140489
Free energy at 298.15 K (Hartree): -367.188345
Heat capacity at 298.15 K (cal/mol K): 38.8
Atomization energy at 0 K (kcal/mol): -2064.825267099
Atomization energy at 298.15 K (kcal/mol): -2077.6873190721
Atomization enthalpy at 298.15 K (kcal/mol): -2090.134587596
Atomization free energy at 298.15 K (kcal/mol): -1918.2077892491