Molecule SMILES: O=C1NCC2CC12C#C
Rotational constants A, B, C (GHz): 2.60185, 1.64474, 1.18775
Dipole moment mu (Debye): 4.149
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1041.3074
Zero-point vibrational energy (Hartree): 0.124987
Internal energy at 0 K (Hartree): -400.74744
Internal energy at 298.15 K (Hartree): -400.739547
Enthalpy at 298.15 K (Hartree): -400.738603
Free energy at 298.15 K (Hartree): -400.77973
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1675.251364665
Atomization energy at 298.15 K (kcal/mol): -1684.519672595
Atomization enthalpy at 298.15 K (kcal/mol): -1693.409592598
Atomization free energy at 298.15 K (kcal/mol): -1566.007067837