Molecule SMILES: N=C1CC2(CC2O1)C#C
Rotational constants A, B, C (GHz): 3.85166, 1.20944, 1.04735
Dipole moment mu (Debye): 2.4453
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1135.1918
Zero-point vibrational energy (Hartree): 0.124008
Internal energy at 0 K (Hartree): -400.719827
Internal energy at 298.15 K (Hartree): -400.712036
Enthalpy at 298.15 K (Hartree): -400.711092
Free energy at 298.15 K (Hartree): -400.752178
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1657.923958648
Atomization energy at 298.15 K (kcal/mol): -1667.2562724961
Atomization enthalpy at 298.15 K (kcal/mol): -1676.146192499
Atomization free energy at 298.15 K (kcal/mol): -1548.7179398691