Molecule SMILES: O=C1C2CCN2C1C#C
Rotational constants A, B, C (GHz): 2.38669, 1.68988, 1.20792
Dipole moment mu (Debye): 1.8293
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1039.9156
Zero-point vibrational energy (Hartree): 0.123178
Internal energy at 0 K (Hartree): -400.677249
Internal energy at 298.15 K (Hartree): -400.669252
Enthalpy at 298.15 K (Hartree): -400.668308
Free energy at 298.15 K (Hartree): -400.710277
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1631.2058804461
Atomization energy at 298.15 K (kcal/mol): -1640.40892744
Atomization enthalpy at 298.15 K (kcal/mol): -1649.298847443
Atomization free energy at 298.15 K (kcal/mol): -1522.4246852601