Molecule SMILES: N=C1NCC2OC12C#C
Rotational constants A, B, C (GHz): 2.71668, 1.6601, 1.18153
Dipole moment mu (Debye): 3.7673
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1024.8833
Zero-point vibrational energy (Hartree): 0.112408
Internal energy at 0 K (Hartree): -416.760377
Internal energy at 298.15 K (Hartree): -416.752472
Enthalpy at 298.15 K (Hartree): -416.751528
Free energy at 298.15 K (Hartree): -416.792641
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1534.765277254
Atomization energy at 298.15 K (kcal/mol): -1543.136874823
Atomization enthalpy at 298.15 K (kcal/mol): -1551.433798821
Atomization free energy at 298.15 K (kcal/mol): -1431.882039159