Molecule SMILES: O=C1C2CCC1(N2)C#C
Rotational constants A, B, C (GHz): 2.68872, 1.59939, 1.2716
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1015.7329
Zero-point vibrational energy (Hartree): 0.12486
Internal energy at 0 K (Hartree): -400.702212
Internal energy at 298.15 K (Hartree): -400.694596
Enthalpy at 298.15 K (Hartree): -400.693652
Free energy at 298.15 K (Hartree): -400.734172
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1646.870387613
Atomization energy at 298.15 K (kcal/mol): -1656.3125155361
Atomization enthalpy at 298.15 K (kcal/mol): -1665.202435539
Atomization free energy at 298.15 K (kcal/mol): -1537.419012815