Molecule SMILES: CC(C#C)C12CCC1N2
Rotational constants A, B, C (GHz): 2.59932, 1.31733, 1.0767
Dipole moment mu (Debye): 1.2491
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1209.382
Zero-point vibrational energy (Hartree): 0.170043
Internal energy at 0 K (Hartree): -365.942025
Internal energy at 298.15 K (Hartree): -365.93294
Enthalpy at 298.15 K (Hartree): -365.931996
Free energy at 298.15 K (Hartree): -365.975895
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -1933.3458163651
Atomization energy at 298.15 K (kcal/mol): -1945.4209720521
Atomization enthalpy at 298.15 K (kcal/mol): -1956.682876075
Atomization free energy at 298.15 K (kcal/mol): -1798.6070838851