Molecule SMILES: O=C1C2CN3C2C13C#C
Rotational constants A, B, C (GHz): 2.93631, 1.68949, 1.23302
Dipole moment mu (Debye): 2.4486
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 977.1027
Zero-point vibrational energy (Hartree): 0.100032
Internal energy at 0 K (Hartree): -399.45648
Internal energy at 298.15 K (Hartree): -399.449322
Enthalpy at 298.15 K (Hartree): -399.448378
Free energy at 298.15 K (Hartree): -399.488011
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1493.013965939
Atomization energy at 298.15 K (kcal/mol): -1500.9663874961
Atomization enthalpy at 298.15 K (kcal/mol): -1508.670315489
Atomization free energy at 298.15 K (kcal/mol): -1396.664351552