Molecule SMILES: NC1=CC(=N)OCOC1
Rotational constants A, B, C (GHz): 2.4072, 1.58084, 0.99535
Dipole moment mu (Debye): 4.2418
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1152.922
Zero-point vibrational energy (Hartree): 0.13804
Internal energy at 0 K (Hartree): -455.151807
Internal energy at 298.15 K (Hartree): -455.143717
Enthalpy at 298.15 K (Hartree): -455.142773
Free energy at 298.15 K (Hartree): -455.18457
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1643.372652447
Atomization energy at 298.15 K (kcal/mol): -1653.40463883
Atomization enthalpy at 298.15 K (kcal/mol): -1662.887554838
Atomization free energy at 298.15 K (kcal/mol): -1527.175555899