Molecule SMILES: O=CC12CC(C#C)C1N2
Rotational constants A, B, C (GHz): 4.95657, 0.99178, 0.90996
Dipole moment mu (Debye): 2.6178
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1248.761
Zero-point vibrational energy (Hartree): 0.122915
Internal energy at 0 K (Hartree): -400.682293
Internal energy at 298.15 K (Hartree): -400.674016
Enthalpy at 298.15 K (Hartree): -400.673071
Free energy at 298.15 K (Hartree): -400.715415
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1634.3710358421
Atomization energy at 298.15 K (kcal/mol): -1643.3983803161
Atomization enthalpy at 298.15 K (kcal/mol): -1652.28767281
Atomization free energy at 298.15 K (kcal/mol): -1525.6488265021