Molecule SMILES: N=C1OCC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.40364, 1.74801, 1.50426
Dipole moment mu (Debye): 3.9556
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 940.2954
Zero-point vibrational energy (Hartree): 0.112957
Internal energy at 0 K (Hartree): -416.756645
Internal energy at 298.15 K (Hartree): -416.749101
Enthalpy at 298.15 K (Hartree): -416.748157
Free energy at 298.15 K (Hartree): -416.788834
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1532.423413666
Atomization energy at 298.15 K (kcal/mol): -1541.021541984
Atomization enthalpy at 298.15 K (kcal/mol): -1549.318465982
Atomization free energy at 298.15 K (kcal/mol): -1429.493112396