Molecule SMILES: N#CC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.81525, 1.51544, 1.46054
Dipole moment mu (Debye): 3.0874
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 825.222
Zero-point vibrational energy (Hartree): 0.09607
Internal energy at 0 K (Hartree): -361.373817
Internal energy at 298.15 K (Hartree): -361.367942
Enthalpy at 298.15 K (Hartree): -361.366998
Free energy at 298.15 K (Hartree): -361.40391
Heat capacity at 298.15 K (cal/mol K): 22.616
Atomization energy at 0 K (kcal/mol): -1344.99024042
Atomization energy at 298.15 K (kcal/mol): -1352.8585757711
Atomization enthalpy at 298.15 K (kcal/mol): -1359.970135268
Atomization free energy at 298.15 K (kcal/mol): -1256.865386496