Molecule SMILES: CC12CCC1(CC#C)N2
Rotational constants A, B, C (GHz): 3.26794, 1.09145, 0.95464
Dipole moment mu (Debye): 1.9686
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1306.9841
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -365.942821
Internal energy at 298.15 K (Hartree): -365.933532
Enthalpy at 298.15 K (Hartree): -365.932588
Free energy at 298.15 K (Hartree): -365.976977
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -1933.845313529
Atomization energy at 298.15 K (kcal/mol): -1945.7924573801
Atomization enthalpy at 298.15 K (kcal/mol): -1957.054361403
Atomization free energy at 298.15 K (kcal/mol): -1799.2860486231