Molecule SMILES: N=C1OC2(CNC12)C#C
Rotational constants A, B, C (GHz): 2.82141, 1.51055, 1.15075
Dipole moment mu (Debye): 3.4439
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1053.6051
Zero-point vibrational energy (Hartree): 0.112134
Internal energy at 0 K (Hartree): -416.73009
Internal energy at 298.15 K (Hartree): -416.722354
Enthalpy at 298.15 K (Hartree): -416.72141
Free energy at 298.15 K (Hartree): -416.76236
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1515.759912171
Atomization energy at 298.15 K (kcal/mol): -1524.237558761
Atomization enthalpy at 298.15 K (kcal/mol): -1532.534482759
Atomization free energy at 298.15 K (kcal/mol): -1412.88043913