Molecule SMILES: O=C1CC2CN2C1C#C
Rotational constants A, B, C (GHz): 2.45738, 1.76472, 1.16968
Dipole moment mu (Debye): 2.0976
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1034.4605
Zero-point vibrational energy (Hartree): 0.123454
Internal energy at 0 K (Hartree): -400.705789
Internal energy at 298.15 K (Hartree): -400.697941
Enthalpy at 298.15 K (Hartree): -400.696997
Free energy at 298.15 K (Hartree): -400.738469
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1649.114987306
Atomization energy at 298.15 K (kcal/mol): -1658.411533141
Atomization enthalpy at 298.15 K (kcal/mol): -1667.301453144
Atomization free energy at 298.15 K (kcal/mol): -1540.1154189881