Molecule SMILES: N=C1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.08718, 1.55446, 1.35691
Dipole moment mu (Debye): 2.5434
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 885.7712
Zero-point vibrational energy (Hartree): 0.094402
Internal energy at 0 K (Hartree): -361.395436
Internal energy at 298.15 K (Hartree): -361.38861
Enthalpy at 298.15 K (Hartree): -361.387666
Free energy at 298.15 K (Hartree): -361.426337
Heat capacity at 298.15 K (cal/mol K): 26.212
Atomization energy at 0 K (kcal/mol): -1358.556357491
Atomization energy at 298.15 K (kcal/mol): -1365.827931783
Atomization enthalpy at 298.15 K (kcal/mol): -1372.93949128
Atomization free energy at 298.15 K (kcal/mol): -1270.938530839