Molecule SMILES: CC1(NC1C1CC1)C#C
Rotational constants A, B, C (GHz): 3.14738, 0.95778, 0.91779
Dipole moment mu (Debye): 1.0336
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1396.6159
Zero-point vibrational energy (Hartree): 0.169076
Internal energy at 0 K (Hartree): -365.942615
Internal energy at 298.15 K (Hartree): -365.933026
Enthalpy at 298.15 K (Hartree): -365.932081
Free energy at 298.15 K (Hartree): -365.977257
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -1933.716046675
Atomization energy at 298.15 K (kcal/mol): -1945.474937826
Atomization enthalpy at 298.15 K (kcal/mol): -1956.73621434
Atomization free energy at 298.15 K (kcal/mol): -1799.461751143