Molecule SMILES: OC1C2COC1C(=N)N2
Rotational constants A, B, C (GHz): 3.02924, 1.52342, 1.48474
Dipole moment mu (Debye): 3.362
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 954.8115
Zero-point vibrational energy (Hartree): 0.139085
Internal energy at 0 K (Hartree): -455.143949
Internal energy at 298.15 K (Hartree): -455.136881
Enthalpy at 298.15 K (Hartree): -455.135937
Free energy at 298.15 K (Hartree): -455.175065
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1638.4416867251
Atomization energy at 298.15 K (kcal/mol): -1649.114987306
Atomization enthalpy at 298.15 K (kcal/mol): -1658.597903314
Atomization free energy at 298.15 K (kcal/mol): -1521.2110828541