Molecule SMILES: C#CC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 4.43777, 0.8346, 0.82677
Dipole moment mu (Debye): 0.9961
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1472.1065
Zero-point vibrational energy (Hartree): 0.170107
Internal energy at 0 K (Hartree): -365.93373
Internal energy at 298.15 K (Hartree): -365.924845
Enthalpy at 298.15 K (Hartree): -365.923901
Free energy at 298.15 K (Hartree): -365.967864
Heat capacity at 298.15 K (cal/mol K): 33.785
Atomization energy at 0 K (kcal/mol): -1928.1406292101
Atomization energy at 298.15 K (kcal/mol): -1940.3412866971
Atomization enthalpy at 298.15 K (kcal/mol): -1951.60319072
Atomization free energy at 298.15 K (kcal/mol): -1793.5675591061