Molecule SMILES: CC(CC#C)N1CC1C
Rotational constants A, B, C (GHz): 1.91114, 1.47338, 0.93704
Dipole moment mu (Debye): 1.1415
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1330.96
Zero-point vibrational energy (Hartree): 0.19124
Internal energy at 0 K (Hartree): -367.153498
Internal energy at 298.15 K (Hartree): -367.143137
Enthalpy at 298.15 K (Hartree): -367.142193
Free energy at 298.15 K (Hartree): -367.188692
Heat capacity at 298.15 K (cal/mol K): 38.773
Atomization energy at 0 K (kcal/mol): -2065.7044072081
Atomization energy at 298.15 K (kcal/mol): -2078.7559668991
Atomization enthalpy at 298.15 K (kcal/mol): -2091.203862932
Atomization free energy at 298.15 K (kcal/mol): -1918.4255348721