Molecule SMILES: CC#CC12CCC1(C)N2
Rotational constants A, B, C (GHz): 3.0954, 0.97587, 0.85577
Dipole moment mu (Debye): 1.9859
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1463.2582
Zero-point vibrational energy (Hartree): 0.169578
Internal energy at 0 K (Hartree): -365.959499
Internal energy at 298.15 K (Hartree): -365.949715
Enthalpy at 298.15 K (Hartree): -365.948771
Free energy at 298.15 K (Hartree): -365.99707
Heat capacity at 298.15 K (cal/mol K): 35.417
Atomization energy at 0 K (kcal/mol): -1944.3109086311
Atomization energy at 298.15 K (kcal/mol): -1955.9474355271
Atomization enthalpy at 298.15 K (kcal/mol): -1967.20933955
Atomization free energy at 298.15 K (kcal/mol): -1811.8945869601