Molecule SMILES: CN=C1OC2CC12C#C
Rotational constants A, B, C (GHz): 2.73392, 1.3495, 0.99354
Dipole moment mu (Debye): 1.9564
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1196.93
Zero-point vibrational energy (Hartree): 0.122013
Internal energy at 0 K (Hartree): -400.677951
Internal energy at 298.15 K (Hartree): -400.669299
Enthalpy at 298.15 K (Hartree): -400.668355
Free energy at 298.15 K (Hartree): -400.711441
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1631.646391764
Atomization energy at 298.15 K (kcal/mol): -1640.438420363
Atomization enthalpy at 298.15 K (kcal/mol): -1649.328340366
Atomization free energy at 298.15 K (kcal/mol): -1523.155105736