Molecule SMILES: CC#CC12CN1C1CC21
Rotational constants A, B, C (GHz): 4.62953, 0.92092, 0.85459
Dipole moment mu (Debye): 1.5028
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1415.5239
Zero-point vibrational energy (Hartree): 0.146535
Internal energy at 0 K (Hartree): -364.699214
Internal energy at 298.15 K (Hartree): -364.69063
Enthalpy at 298.15 K (Hartree): -364.689686
Free energy at 298.15 K (Hartree): -364.733945
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1781.32234848
Atomization energy at 298.15 K (kcal/mol): -1791.9347806881
Atomization enthalpy at 298.15 K (kcal/mol): -1802.010692701
Atomization free energy at 298.15 K (kcal/mol): -1660.4948630211