Molecule SMILES: C#CC12CC(O1)C21CN1
Rotational constants A, B, C (GHz): 2.46627, 1.66743, 1.27396
Dipole moment mu (Debye): 1.5995
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1020.4083
Zero-point vibrational energy (Hartree): 0.122976
Internal energy at 0 K (Hartree): -400.602849
Internal energy at 298.15 K (Hartree): -400.595158
Enthalpy at 298.15 K (Hartree): -400.594214
Free energy at 298.15 K (Hartree): -400.634859
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1584.5192108461
Atomization energy at 298.15 K (kcal/mol): -1593.9142755941
Atomization enthalpy at 298.15 K (kcal/mol): -1602.804195597
Atomization free energy at 298.15 K (kcal/mol): -1475.0992114981