Molecule SMILES: O=C1CCC(NC1)C#C
Rotational constants A, B, C (GHz): 4.10378, 1.00915, 0.86951
Dipole moment mu (Debye): 2.14
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1306.8057
Zero-point vibrational energy (Hartree): 0.147978
Internal energy at 0 K (Hartree): -401.931857
Internal energy at 298.15 K (Hartree): -401.923355
Enthalpy at 298.15 K (Hartree): -401.922411
Free energy at 298.15 K (Hartree): -401.96515
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1790.632072004
Atomization energy at 298.15 K (kcal/mol): -1801.295332441
Atomization enthalpy at 298.15 K (kcal/mol): -1811.371244454
Atomization free energy at 298.15 K (kcal/mol): -1668.6462049311