Molecule SMILES: CCC(C#C)N1CC1C
Rotational constants A, B, C (GHz): 1.83906, 1.49817, 0.91127
Dipole moment mu (Debye): 1.1966
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1361.9109
Zero-point vibrational energy (Hartree): 0.191325
Internal energy at 0 K (Hartree): -367.149705
Internal energy at 298.15 K (Hartree): -367.139271
Enthalpy at 298.15 K (Hartree): -367.138327
Free energy at 298.15 K (Hartree): -367.185009
Heat capacity at 298.15 K (cal/mol K): 38.726
Atomization energy at 0 K (kcal/mol): -2063.324265571
Atomization energy at 298.15 K (kcal/mol): -2076.3300171051
Atomization enthalpy at 298.15 K (kcal/mol): -2088.777913138
Atomization free energy at 298.15 K (kcal/mol): -1916.114419225